5-methyl-1-(pyridin-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 770430
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H21N7O/c1-13-16(10-22-25(13)17-4-2-3-9-19-17)18(26)23-14-5-7-15(8-6-14)24-11-20-21-12-24/h2-4,9-12,14-15H,5-8H2,1H3,(H,23,26)/t14-,15-
• InChIKey: VVMZLQMECHKVDI-SHTZXODSSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 90.52 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.736065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7585443
• LogD (pH = 7.4): 0.75885224
• Log P: 0.75885636
• 摩尔折射率: 100.2492 cm^3
• 极化性: 36.240253 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4