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

• ChemBase编号: 666828
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1n(cnn1)C)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCc1nncn1C
• InChI: InChI=1S/C13H21N5O2/c1-9(2)18-7-10(6-12(18)19)13(20)14-5-4-11-16-15-8-17(11)3/h8-10H,4-7H2,1-3H3,(H,14,20)
• InChIKey: MOYDJDZUXJSZSS-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-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isopropyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.398257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.607929
• LogD (pH = 7.4): -1.6077603
• Log P: -1.6077582
• 摩尔折射率: 75.8335 cm^3
• 极化性: 28.191986 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.29
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5