2-methoxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyridine-3-carboxamide

• ChemBase编号: 649935
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: C(=O)(c1c(nccc1)OC)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C15H19N5O2/c1-22-15-13(3-2-8-16-15)14(21)19-11-4-6-12(7-5-11)20-9-17-18-10-20/h2-3,8-12H,4-7H2,1H3,(H,19,21)/t11-,12-
• InChIKey: LPISIBMAEFXXRF-HAQNSBGRSA-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]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.219565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31547758
• LogD (pH = 7.4): 0.31580058
• Log P: 0.3158053
• 摩尔折射率: 83.201 cm^3
• 极化性: 30.602709 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: 0.71
• LOG S: -2.0
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4