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

• ChemBase编号: 856668
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(cnn1)CCC)c1ccc(cc1)C(C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-4-9-24-13-22-23-18(24)11-21-20(27)16-10-19(26)25(12-16)17-7-5-15(6-8-17)14(2)3/h5-8,13-14,16H,4,9-12H2,1-3H3,(H,21,27)
• InChIKey: FKWDPLVBDGZBCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.087914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1640255
• LogD (pH = 7.4): 1.1641418
• Log P: 1.164144
• 摩尔折射率: 105.2077 cm^3
• 极化性: 39.48224 Å^3
• 极化表面积: 80.12 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: 1.68
• LOG S: -3.33
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7