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

• ChemBase编号: 621581
• 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(CCCn2nccc2)C)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N(CCCn1cccn1)C
• InChI: InChI=1S/C17H26N4O2/c1-19(9-5-11-20-10-4-8-18-20)17(23)14-12-16(22)21(13-14)15-6-2-3-7-15/h4,8,10,14-15H,2-3,5-7,9,11-13H2,1H3
• InChIKey: NMXWKKXLTYFEAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30723444
• LogD (pH = 7.4): 0.30736908
• Log P: 0.30737078
• 摩尔折射率: 99.1271 cm^3
• 极化性: 33.895805 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: 0.45
• LOG S: -1.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6