3-(4-hydroxyphenyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 366065
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C17H20N4O3/c1-2-7-21-10-12(8-16(21)23)18-17(24)15-9-14(19-20-15)11-3-5-13(22)6-4-11/h3-6,9,12,22H,2,7-8,10H2,1H3,(H,18,24)(H,19,20)
• InChIKey: BJGVLAFQMMJMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-(5-oxo-1-propyl-3-pyrrolidinyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: -0.15
• LOG S: -2.2
• 极化表面积: 98.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.147449
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.124117
• LogD (pH = 7.4): 1.116626
• Log P: 1.1242357
• 摩尔折射率: 89.7165 cm^3
• 极化性: 34.902164 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5