N-{[1-(5-chloro-2-methoxyphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 775601
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: n1(nc(nc1CNC(=O)C)c1ccncc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1CNC(=O)C)c1ccncc1)Cl
• InChI: InChI=1S/C17H16ClN5O2/c1-11(24)20-10-16-21-17(12-5-7-19-8-6-12)22-23(16)14-9-13(18)3-4-15(14)25-2/h3-9H,10H2,1-2H3,(H,20,24)
• InChIKey: HHZVJNQRJGDAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-chloro-2-methoxyphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(5-chloro-2-methoxyphenyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: N-{[1-(5-chloro-2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.664697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9891812
• LogD (pH = 7.4): 1.9902495
• Log P: 1.9902653
• 摩尔折射率: 105.3602 cm^3
• 极化性: 37.025597 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.72
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5