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

• ChemBase编号: 842417
• 分子式: C15H21ClN4O2
• 平均质量: 324.80584
• 单一同位素质量: 324.13530361
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1ncc(c1)Cl)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C15H21ClN4O2/c16-12-8-18-19(10-12)6-5-17-15(22)11-7-14(21)20(9-11)13-3-1-2-4-13/h8,10-11,13H,1-7,9H2,(H,17,22)
• InChIKey: CIMOINMWBYEHJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.66098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62776506
• LogD (pH = 7.4): 0.6277795
• Log P: 0.62777966
• 摩尔折射率: 94.1698 cm^3
• 极化性: 32.17168 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: 0.87
• LOG S: -2.31
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5