3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase编号: 487511
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N[C@H]1CC[C@H](n2cnnc2)CC1)C
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C18H23N7O/c1-24-16(23-15-3-2-10-19-18(15)24)8-9-17(26)22-13-4-6-14(7-5-13)25-11-20-21-12-25/h2-3,10-14H,4-9H2,1H3,(H,22,26)/t13-,14-
• InChIKey: KRJZEADDOVONQV-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC传统名: 3-{3-methylimidazo[4,5-b]pyridin-2-yl}-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• 别名: 3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.360548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04624482
• LogD (pH = 7.4): 0.046753403
• Log P: 0.046759892
• 摩尔折射率: 98.2619 cm^3
• 极化性: 37.367363 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.98
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5