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

• ChemBase编号: 346764
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n(cnn2)CC)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H27N5O2/c1-5-24-13-21-22-18(24)12-23(4)20(27)16-10-19(26)25(11-16)17-8-6-15(7-9-17)14(2)3/h6-9,13-14,16H,5,10-12H2,1-4H3
• InChIKey: QMJVTRIYOVLEAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.266912
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86517924
• LogD (pH = 7.4): 0.86529624
• Log P: 0.86529773
• 摩尔折射率: 105.5804 cm^3
• 极化性: 39.48224 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.45
• LOG S: -3.13
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6