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

• ChemBase编号: 829323
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CC(C(=O)N(CCc2cn(nc2)C)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)17-5-7-19(8-6-17)25-14-18(11-20(25)26)21(27)23(3)10-9-16-12-22-24(4)13-16/h5-8,12-13,15,18H,9-11,14H2,1-4H3
• InChIKey: NHMSJNNFZVULAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.26735
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0069883
• LogD (pH = 7.4): 2.007089
• Log P: 2.0070903
• 摩尔折射率: 117.0955 cm^3
• 极化性: 40.344738 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: 1.75
• LOG S: -3.38
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6