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

• ChemBase编号: 822118
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(C(=O)C1)C(C)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CN(C(=O)C1)C(C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-6-21-13(5)15(12(4)19-21)7-8-18-17(23)14-9-16(22)20(10-14)11(2)3/h11,14H,6-10H2,1-5H3,(H,18,23)
• InChIKey: HKBADNCHBOPAAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.694119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33923334
• LogD (pH = 7.4): 0.3415395
• Log P: 0.341569
• 摩尔折射率: 101.8876 cm^3
• 极化性: 34.380844 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6