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

• ChemBase编号: 456611
• 分子式: C14H21ClN4O2
• 平均质量: 312.79514
• 单一同位素质量: 312.13530361
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1ncc(c1)Cl)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C14H21ClN4O2/c1-14(2,3)19-8-10(6-12(19)20)13(21)16-4-5-18-9-11(15)7-17-18/h7,9-10H,4-6,8H2,1-3H3,(H,16,21)
• InChIKey: SGMYBMDRENFSIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6854105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32702285
• LogD (pH = 7.4): 0.32703725
• Log P: 0.32703745
• 摩尔折射率: 91.5622 cm^3
• 极化性: 31.055397 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: 0.61
• LOG S: -2.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5