2-[1-(5-chloro-2-methoxyphenyl)-5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 317140
• 分子式: C17H16ClN5O3
• 平均质量: 373.79364
• 单一同位素质量: 373.09416708
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc(=O)n(cc1)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1c1ccn(c(=O)c1)C)CC(=O)N)Cl
• InChI: InChI=1S/C17H16ClN5O3/c1-22-6-5-10(7-16(22)25)17-20-15(9-14(19)24)21-23(17)12-8-11(18)3-4-13(12)26-2/h3-8H,9H2,1-2H3,(H2,19,24)
• InChIKey: HWENUMRGMXETKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-chloro-2-methoxyphenyl)-5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(5-chloro-2-methoxyphenyl)-5-(1-methyl-2-oxopyridin-4-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(5-chloro-2-methoxyphenyl)-5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.8766165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.79233
• LogD (pH = 7.4): 1.79233
• Log P: 1.7923301
• 摩尔折射率: 98.3907 cm^3
• 极化性: 36.97521 Å^3
• 极化表面积: 103.34 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: 0.99
• LOG S: -2.77
• 极化表面积: 105.03 Å^2
• 可自由旋转的化学键: 5