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

• ChemBase编号: 451017
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1cc(ccc1)C)CC(=O)NC1CC1
• Canonical SMILES: Cc1cccc(c1)n1nc(n(c1=O)CC(=O)NC1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15-6-5-9-18(12-15)25-21(27)24(14-20(26)22-17-10-11-17)19(23-25)13-16-7-3-2-4-8-16/h2-9,12,17H,10-11,13-14H2,1H3,(H,22,26)
• InChIKey: YYZCWYLFGGAVTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2534947
• LogD (pH = 7.4): 3.2534947
• Log P: 3.2534947
• 摩尔折射率: 102.5144 cm^3
• 极化性: 39.21941 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.51
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6