N-{[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}benzamide

• ChemBase编号: 368519
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(nc(nc1CNC(=O)c1ccccc1)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CNC(=O)c1ccccc1)C1CC1
• InChI: InChI=1S/C20H20N4O2/c1-26-17-10-6-5-9-16(17)24-18(22-19(23-24)14-11-12-14)13-21-20(25)15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,21,25)
• InChIKey: NWBOKXAVHCMVGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.809112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2613208
• LogD (pH = 7.4): 3.2613313
• Log P: 3.2613313
• 摩尔折射率: 99.9953 cm^3
• 极化性: 38.024204 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.44
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6