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

• ChemBase编号: 447961
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(c2c([nH]cn2)CC1)c1c(c(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1C)C1N(CCc2c1nc[nH]2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C21H24FN5/c1-13-16(4-3-5-17(13)22)21-19-18(23-12-24-19)8-9-27(21)11-15-10-25-26(2)20(15)14-6-7-14/h3-5,10,12,14,21H,6-9,11H2,1-2H3,(H,23,24)
• InChIKey: QVYKQANSUDTVQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0618951
• LogD (pH = 7.4): 2.9199843
• Log P: 2.977049
• 摩尔折射率: 115.8054 cm^3
• 极化性: 39.11101 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: 1.95
• LOG S: -2.52
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4