1-(2-ethyl-6-methylphenyl)-5-oxo-N-(4H-1,2,4-triazol-4-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 597043
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)CC(C1)C(=O)Nn1cnnc1)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1CC(CC1=O)C(=O)Nn1cnnc1)C
• InChI: InChI=1S/C16H19N5O2/c1-3-12-6-4-5-11(2)15(12)21-8-13(7-14(21)22)16(23)19-20-9-17-18-10-20/h4-6,9-10,13H,3,7-8H2,1-2H3,(H,19,23)
• InChIKey: WPCVIWBEPNXQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-6-methylphenyl)-5-oxo-N-(4H-1,2,4-triazol-4-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-ethyl-6-methylphenyl)-5-oxo-N-(1,2,4-triazol-4-yl)pyrrolidine-3-carboxamide
• 别名: 1-(2-ethyl-6-methylphenyl)-5-oxo-N-4H-1,2,4-triazol-4-ylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.707499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.011147048
• LogD (pH = 7.4): 0.011183411
• Log P: 0.011185794
• 摩尔折射率: 88.5634 cm^3
• 极化性: 32.138893 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.37
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4