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编号: 543727
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 3-{5-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• 别名: 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

理论计算性质

JChem

• Acid pKa: 12.938946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2653445
• LogD (pH = 7.4): 2.1203008
• Log P: 2.177022
• 摩尔折射率: 116.2694 cm^3
• 极化性: 39.519535 Å^3
• 极化表面积: 73.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.82
• 极化表面积: 73.53 Å^2
• 可自由旋转的化学键: 4