N-cyclopropyl-2-[1-(2-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase编号: 473632
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(OC)cccc1)CC(=O)NC1CC1
• Canonical SMILES: COc1ccccc1n1nc(n(c1=O)CC(=O)NC1CC1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-27-17-10-6-5-9-16(17)24-20(26)23(13-18(25)21-15-11-12-15)19(22-24)14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,21,25)
• InChIKey: VCRGFIMHNAKOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[1-(2-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[1-(2-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetamide
• 别名: N-cyclopropyl-2-[1-(2-methoxyphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.74781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6022367
• LogD (pH = 7.4): 2.6022365
• Log P: 2.6022367
• 摩尔折射率: 99.885 cm^3
• 极化性: 38.13253 Å^3
• 极化表面积: 74.24 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: 0.03
• LOG S: -3.19
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6