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

• ChemBase编号: 622690
• 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)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H20N4O3/c1-11-6-14(20(2)19-11)9-18-17(24)12-7-16(23)21(10-12)13-4-3-5-15(22)8-13/h3-6,8,12,22H,7,9-10H2,1-2H3,(H,18,24)
• InChIKey: IYAFBWMFXBVKFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.211153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.003382001
• LogD (pH = 7.4): -0.009077429
• Log P: -0.0024502126
• 摩尔折射率: 99.7029 cm^3
• 极化性: 33.617264 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: -0.6
• LOG S: -2.39
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4