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

• ChemBase编号: 828305
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1n(cnn1)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCc1nncn1C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)14-4-6-16(7-5-14)24-11-15(10-18(24)25)19(26)20-9-8-17-22-21-12-23(17)3/h4-7,12-13,15H,8-11H2,1-3H3,(H,20,26)
• InChIKey: MVNDPXHVLGCADQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.163886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52165574
• LogD (pH = 7.4): 0.5218243
• Log P: 0.5218265
• 摩尔折射率: 100.6345 cm^3
• 极化性: 37.645947 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: 1.51
• LOG S: -3.08
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6