4-chloro-5-{[4-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1H-pyrazole

• ChemBase编号: 361392
• 分子式: C17H16ClF2N5
• 平均质量: 363.7922464
• 单一同位素质量: 363.10622966
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C(c2c([nH]cn2)CC1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1nc[nH]2)Cc1[nH]nc(c1Cl)C)F
• InChI: InChI=1S/C17H16ClF2N5/c1-9-15(18)13(24-23-9)7-25-6-5-12-16(22-8-21-12)17(25)14-10(19)3-2-4-11(14)20/h2-4,8,17H,5-7H2,1H3,(H,21,22)(H,23,24)
• InChIKey: IDHKZKFDUDVRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[4-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1H-pyrazole
• IUPAC传统名: 4-chloro-3-{[4-(2,6-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-2H-pyrazole
• 别名: 5-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.8733635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7204343
• LogD (pH = 7.4): 2.4688835
• Log P: 2.514739
• 摩尔折射率: 92.6953 cm^3
• 极化性: 34.31374 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.62
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3