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4-chloro-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1-methyl-1H-indazole
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ChemBase ID:
321850
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Molecular Formular:
C16H18ClN5
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Molecular Mass:
315.80062
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Monoisotopic Mass:
315.12507328
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SMILES and InChIs
SMILES:
c1(nn(c2c1c(Cl)ccc2)C)CN1Cc2n(cnc2)CCC1
Canonical SMILES:
Clc1cccc2c1c(CN1CCCn3c(C1)cnc3)nn2C
InChI:
InChI=1S/C16H18ClN5/c1-20-15-5-2-4-13(17)16(15)14(19-20)10-21-6-3-7-22-11-18-8-12(22)9-21/h2,4-5,8,11H,3,6-7,9-10H2,1H3
InChIKey:
HOSFCGZEKSDRCR-UHFFFAOYSA-N
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Cite this record
CBID:321850 http://www.chembase.cn/molecule-321850.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-chloro-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1-methyl-1H-indazole
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IUPAC Traditional name
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4-chloro-3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1-methylindazole
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Synonyms
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8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
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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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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-0.01861783
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LogD (pH = 7.4)
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1.5447265
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Log P
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1.6850122
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Molar Refractivity
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99.3524 cm3
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Polarizability
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34.60494 Å3
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Polar Surface Area
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38.88 Å2
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Rotatable Bonds
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2
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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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0
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Log P
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1.47
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LOG S
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-1.75
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Polar Surface Area
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38.88 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent