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

• ChemBase编号: 314241
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C(=O)C1)C(C)C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C14H23N5O2/c1-9(2)18-8-12(7-13(18)20)14(21)15-5-6-19-11(4)16-10(3)17-19/h9,12H,5-8H2,1-4H3,(H,15,21)
• InChIKey: REWDCDYBGXOQFP-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-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.355905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.500197
• LogD (pH = 7.4): -0.49927676
• Log P: -0.49926502
• 摩尔折射率: 90.3584 cm^3
• 极化性: 29.939121 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: -1.21
• LOG S: -1.62
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5