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

• ChemBase编号: 526526
• 分子式: C12H17ClN4O2
• 平均质量: 284.74198
• 单一同位素质量: 284.10400348
• SMILES: C1(C(=O)NCCn2ncc(c2)Cl)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C12H17ClN4O2/c1-2-16-7-9(5-11(16)18)12(19)14-3-4-17-8-10(13)6-15-17/h6,8-9H,2-5,7H2,1H3,(H,14,19)
• InChIKey: OGRJPIPQXWEFFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.511263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37012878
• LogD (pH = 7.4): -0.37011445
• Log P: -0.37011424
• 摩尔折射率: 82.5052 cm^3
• 极化性: 27.402061 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: -0.09
• LOG S: -2.51
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5