N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 699507
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: N1(C(=O)Nc2cn(nc2)C(C)C)C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)nc[nH]2)Nc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H21N7O/c1-12(2)25-10-14(9-22-25)23-18(26)24-8-5-15-16(21-11-20-15)17(24)13-3-6-19-7-4-13/h3-4,6-7,9-12,17H,5,8H2,1-2H3,(H,20,21)(H,23,26)
• InChIKey: SGMUBNYOWDENGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-(1-isopropylpyrazol-4-yl)-4-(pyridin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-(1-isopropyl-1H-pyrazol-4-yl)-4-pyridin-4-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.218874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.117832
• LogD (pH = 7.4): 0.65045404
• Log P: 0.6634259
• 摩尔折射率: 110.0056 cm^3
• 极化性: 36.665344 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -1.47
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3