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

• ChemBase编号: 428526
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)NC1CC1)CCc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CCc1ccccc1)CC(=O)NC1CC1
• InChI: InChI=1S/C19H26N4O2/c1-2-3-9-17-21-23(14-18(24)20-16-10-11-16)19(25)22(17)13-12-15-7-5-4-6-8-15/h4-8,16H,2-3,9-14H2,1H3,(H,20,24)
• InChIKey: LBYMIYCZQKTBAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1905985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8505826
• LogD (pH = 7.4): 2.8505826
• Log P: 2.8505826
• 摩尔折射率: 96.1702 cm^3
• 极化性: 37.09528 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.56
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 9