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1-[2-(methylsulfanyl)phenyl]-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
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ChemBase ID:
470390
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Molecular Formular:
C19H27N5OS
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Molecular Mass:
373.51558
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Monoisotopic Mass:
373.19363151
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SMILES and InChIs
SMILES:
c12n(nc(c1)CNC(=O)Nc1c(SC)cccc1)CCCN(C2)CCC
Canonical SMILES:
CCCN1CCCn2c(C1)cc(n2)CNC(=O)Nc1ccccc1SC
InChI:
InChI=1S/C19H27N5OS/c1-3-9-23-10-6-11-24-16(14-23)12-15(22-24)13-20-19(25)21-17-7-4-5-8-18(17)26-2/h4-5,7-8,12H,3,6,9-11,13-14H2,1-2H3,(H2,20,21,25)
InChIKey:
XSAIGBXKXKDKEM-UHFFFAOYSA-N
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Cite this record
CBID:470390 http://www.chembase.cn/molecule-470390.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-(methylsulfanyl)phenyl]-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
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IUPAC Traditional name
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1-[2-(methylsulfanyl)phenyl]-3-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
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Synonyms
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N-[2-(methylthio)phenyl]-N'-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.560638
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-0.33983222
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LogD (pH = 7.4)
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1.3977344
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Log P
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2.592272
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Molar Refractivity
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120.8363 cm3
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Polarizability
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41.23467 Å3
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Polar Surface Area
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62.19 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.13
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LOG S
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-3.74
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Polar Surface Area
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62.19 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent