N-methyl-5-oxo-1-[4-(propan-2-yl)phenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 657769
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CC(C(=O)N(CCc2c[nH]nc2)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)16-4-6-18(7-5-16)24-13-17(10-19(24)25)20(26)23(3)9-8-15-11-21-22-12-15/h4-7,11-12,14,17H,8-10,13H2,1-3H3,(H,21,22)
• InChIKey: QMHSQHGEBPVYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-1-[4-(propan-2-yl)phenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-methyl-5-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-N-methyl-5-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.2955475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8832732
• LogD (pH = 7.4): 1.8834124
• Log P: 1.8834141
• 摩尔折射率: 101.8795 cm^3
• 极化性: 38.584873 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.9
• LOG S: -3.41
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6