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

• ChemBase编号: 515771
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)c2cc(ncc2)CCC)CC1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H23N5O/c1-2-3-15-10-13(8-9-18-15)17(23)21-14-4-6-16(7-5-14)22-11-19-20-12-22/h8-12,14,16H,2-7H2,1H3,(H,21,23)/t14-,16-
• InChIKey: YLUQNDZHVDDDDH-KOMQPUFPSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyridine-4-carboxamide
• IUPAC传统名: 2-propyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyridine-4-carboxamide
• 别名: 2-propyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.377801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1450866
• LogD (pH = 7.4): 1.155361
• Log P: 1.1554937
• 摩尔折射率: 90.2437 cm^3
• 极化性: 33.489113 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.62
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5