N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide

• ChemBase编号: 369562
• 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)CCc1c[nH]nc1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC1CCCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C17H26N4O2/c22-16(7-6-14-9-18-19-10-14)20-15-8-17(23)21(12-15)11-13-4-2-1-3-5-13/h9-10,13,15H,1-8,11-12H2,(H,18,19)(H,20,22)
• InChIKey: JDIPFNKPALZGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.282704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1342684
• LogD (pH = 7.4): 1.1344093
• Log P: 1.1344112
• 摩尔折射率: 88.2187 cm^3
• 极化性: 33.894516 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.2
• LOG S: -2.68
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6