2-methoxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 841898
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H23N5O2/c1-25-18-15(9-12-3-2-4-16(12)22-18)17(24)21-13-5-7-14(8-6-13)23-10-19-20-11-23/h9-11,13-14H,2-8H2,1H3,(H,21,24)/t13-,14-
• InChIKey: HPAXVGSBDUBHST-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.545322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1966
• LogD (pH = 7.4): 1.1973964
• Log P: 1.1974068
• 摩尔折射率: 95.6584 cm^3
• 极化性: 35.234848 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.25
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4