5-cyclopropyl-4-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 592693
• 分子式: C20H21F2N5
• 平均质量: 369.4110464
• 单一同位素质量: 369.17650214
• SMILES: c1(nc2c([nH]1)CCN(Cc1c(n(nc1)C)C1CC1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H21F2N5/c1-26-19(12-2-3-12)13(9-23-26)10-27-7-6-17-18(11-27)25-20(24-17)15-5-4-14(21)8-16(15)22/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,24,25)
• InChIKey: BBXKMORBECMXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-4-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 5-cyclopropyl-4-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methylpyrazole
• 别名: 5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.794282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0355418
• LogD (pH = 7.4): 2.5137258
• Log P: 2.6946704
• 摩尔折射率: 121.7243 cm^3
• 极化性: 37.70373 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.64
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4