N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 650097
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(nc(c1)C)C)c1ccc(cc1)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H20N4O3/c1-11-7-14(20(2)19-11)9-18-17(24)12-8-16(23)21(10-12)13-3-5-15(22)6-4-13/h3-7,12,22H,8-10H2,1-2H3,(H,18,24)
• InChIKey: BODLGVQEFFFYAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.410061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0033511715
• LogD (pH = 7.4): -0.006658821
• Log P: -0.0024502126
• 摩尔折射率: 99.7029 cm^3
• 极化性: 33.61647 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.66
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4