1-cyclopentyl-N-ethyl-5-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 481688
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CC(C(=O)N(CCn2nccc2)CC)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)C1CCCC1)CCn1cccn1
• InChI: InChI=1S/C17H26N4O2/c1-2-19(10-11-20-9-5-8-18-20)17(23)14-12-16(22)21(13-14)15-6-3-4-7-15/h5,8-9,14-15H,2-4,6-7,10-13H2,1H3
• InChIKey: ZAVJABMUUIXARA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60408616
• LogD (pH = 7.4): 0.60421735
• Log P: 0.604219
• 摩尔折射率: 99.0103 cm^3
• 极化性: 33.89575 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.76
• LOG S: -2.17
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6