2-(pyridin-3-yloxy)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase编号: 742538
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)COc2cnccc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)COc1cccnc1
• InChI: InChI=1S/C15H19N5O2/c21-15(9-22-14-2-1-7-16-8-14)19-12-3-5-13(6-4-12)20-10-17-18-11-20/h1-2,7-8,10-13H,3-6,9H2,(H,19,21)/t12-,13-
• InChIKey: PZLXBCOLLLSKCD-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yloxy)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC传统名: 2-(pyridin-3-yloxy)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• 别名: 2-(pyridin-3-yloxy)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

理论计算性质

JChem

• Log P: -0.45825183
• 摩尔折射率: 81.7159 cm^3
• 极化性: 30.806578 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.479518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52417743
• LogD (pH = 7.4): -0.45916355

Provided by Chembridge

• Log P: 0.17
• LOG S: -2.85
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1