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2-methyl-5-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrazine
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ChemBase ID:
470469
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Molecular Formular:
C21H23N5O
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Molecular Mass:
361.44022
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Monoisotopic Mass:
361.19026038
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SMILES and InChIs
SMILES:
c1(c(C2CN(C(=O)c3ncc(nc3)C)CCC2)[nH]nc1)c1c(C)cccc1
Canonical SMILES:
Cc1cnc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1C
InChI:
InChI=1S/C21H23N5O/c1-14-6-3-4-8-17(14)18-11-24-25-20(18)16-7-5-9-26(13-16)21(27)19-12-22-15(2)10-23-19/h3-4,6,8,10-12,16H,5,7,9,13H2,1-2H3,(H,24,25)
InChIKey:
SFIKSLGGJFAGOT-UHFFFAOYSA-N
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Cite this record
CBID:470469 http://www.chembase.cn/molecule-470469.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-5-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrazine
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IUPAC Traditional name
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2-methyl-5-{3-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrazine
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Synonyms
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2-methyl-5-({3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)pyrazine
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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 Donor
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1
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LogD (pH = 5.5)
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1.9726708
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LogD (pH = 7.4)
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1.9727371
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Log P
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1.9727379
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Molar Refractivity
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105.3416 cm3
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Polarizability
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40.737892 Å3
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Polar Surface Area
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74.77 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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Acid pKa
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14.29815
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H Acceptors
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4
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H Donor
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1
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Log P
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1.45
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LOG S
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-5.62
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Polar Surface Area
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74.77 Å2
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Rotatable Bonds
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3
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H Acceptors
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent