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

• ChemBase编号: 631994
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(nc(c1)C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1cc(nn1C)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)15-5-7-17(8-6-15)24-12-16(10-19(24)25)20(26)21-11-18-9-14(3)22-23(18)4/h5-9,13,16H,10-12H2,1-4H3,(H,21,26)
• InChIKey: OAFVPAGSEMHTGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 111.9128 cm^3
• 极化性: 38.424164 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.044234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5452764
• LogD (pH = 7.4): 1.5461136
• Log P: 1.5461242

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.06