3-{5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile

• ChemBase ID: 543727
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(c2c([nH]cn2)CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C21H22N6/c1-26-20(15-5-6-15)17(11-25-26)12-27-8-7-18-19(24-13-23-18)21(27)16-4-2-3-14(9-16)10-22/h2-4,9,11,13,15,21H,5-8,12H2,1H3,(H,23,24)
• InChIKey: MZEDEWJPXLPMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• IUPAC Traditional name: 3-{5-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• Synonyms: 3-{5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2653445
• LogD (pH = 7.4): 2.1203008
• Log P: 2.177022
• Molar Refractivity: 116.2694 cm^3
• Polarizability: 39.519535 Å^3
• Polar Surface Area: 73.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -1.82
• Polar Surface Area: 73.53 Å^2
• Rotatable Bonds: 4