2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-cyclopropylacetamide

• ChemBase编号: 522673
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)n(c(n1)Cc1ccccc1)CC(=O)NC1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(n(c1=O)CC(=O)NC1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-28-18-10-6-5-9-17(18)25-21(27)24(14-20(26)22-16-11-12-16)19(23-25)13-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,22,26)
• InChIKey: YMZPTEKMKYACBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.582402
• LogD (pH = 7.4): 2.582402
• Log P: 2.582402
• 摩尔折射率: 103.9364 cm^3
• 极化性: 39.984287 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.63
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7