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

• ChemBase编号: 706106
• 分子式: C18H18ClF2N5
• 平均质量: 377.8188264
• 单一同位素质量: 377.12187972
• SMILES: c1(c(n(nc1C)C)Cl)CN1C(c2c([nH]cn2)CC1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1nc[nH]2)Cc1c(C)nn(c1Cl)C)F
• InChI: InChI=1S/C18H18ClF2N5/c1-10-11(18(19)25(2)24-10)8-26-7-6-14-16(23-9-22-14)17(26)15-12(20)4-3-5-13(15)21/h3-5,9,17H,6-8H2,1-2H3,(H,22,23)
• InChIKey: HOZQYEVRGRCRCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[4-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-chloro-4-{[4-(2,6-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,3-dimethylpyrazole
• 别名: 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-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: 12.936418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5968193
• LogD (pH = 7.4): 2.3840432
• Log P: 2.4334245
• 摩尔折射率: 108.0349 cm^3
• 极化性: 36.064247 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.88
• LOG S: -2.55
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3