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

• ChemBase编号: 554865
• 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)NCCn1nc(nc1C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)16-5-7-18(8-6-16)24-12-17(11-19(24)26)20(27)21-9-10-25-15(4)22-14(3)23-25/h5-8,13,17H,9-12H2,1-4H3,(H,21,27)
• InChIKey: PNZFWQOXDFWFDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.129559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6190776
• LogD (pH = 7.4): 1.6199975
• Log P: 1.6200093
• 摩尔折射率: 115.1594 cm^3
• 极化性: 39.39819 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.78
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6