N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 659920
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1nccc1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C17H26N4O2/c22-16(7-10-21-9-4-8-18-21)19-15-11-17(23)20(13-15)12-14-5-2-1-3-6-14/h4,8-9,14-15H,1-3,5-7,10-13H2,(H,19,22)
• InChIKey: WTQSUWZHCWNGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(pyrazol-1-yl)propanamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.487419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8906314
• LogD (pH = 7.4): 0.89076465
• Log P: 0.8907663
• 摩尔折射率: 98.3101 cm^3
• 极化性: 33.895786 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.74
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6