1,5-dimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-indazole-3-carboxamide

• ChemBase编号: 372565
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H22N6O/c1-12-3-8-16-15(9-12)17(22-23(16)2)18(25)21-13-4-6-14(7-5-13)24-10-19-20-11-24/h3,8-11,13-14H,4-7H2,1-2H3,(H,21,25)/t13-,14-
• InChIKey: SPZVMNNDJTWGSB-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-indazole-3-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]indazole-3-carboxamide
• 别名: 1,5-dimethyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.920874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4424387
• LogD (pH = 7.4): 1.4426978
• Log P: 1.4427011
• 摩尔折射率: 108.4815 cm^3
• 极化性: 36.777596 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.04
• LOG S: -2.56
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3