1-tert-butyl-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 720521
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C1CN(C(=O)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H25ClN4O2/c1-10-14(17)11(2)21(19-10)7-6-18-15(23)12-8-13(22)20(9-12)16(3,4)5/h12H,6-9H2,1-5H3,(H,18,23)
• InChIKey: AYGOBQFZYNRHHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65743554
• LogD (pH = 7.4): 0.6579622
• Log P: 0.65796894
• 摩尔折射率: 101.3034 cm^3
• 极化性: 34.563717 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.99
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5