1-[(4-methylphenyl)methyl]-5-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 840421
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CC(C(=O)NCc2n(cnn2)CCC)C1)Cc1ccc(cc1)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H25N5O2/c1-3-8-23-13-21-22-17(23)10-20-19(26)16-9-18(25)24(12-16)11-15-6-4-14(2)5-7-15/h4-7,13,16H,3,8-12H2,1-2H3,(H,20,26)
• InChIKey: AKSRWIFNXRBDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-5-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-5-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-methylbenzyl)-5-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.243564
• 质子受体: 4
• 里宾斯基五规则: true
• 质子供体: 1
• LogD (pH = 5.5): 0.49895242
• LogD (pH = 7.4): 0.49906895
• Log P: 0.499071
• 摩尔折射率: 100.8931 cm^3
• 极化性: 37.656147 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.87
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7