3-(4-methoxyphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 657848
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCC(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C18H22N4O3/c1-25-14-6-4-13(5-7-14)15-12-16(21-20-15)18(24)19-9-8-17(23)22-10-2-3-11-22/h4-7,12H,2-3,8-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: HLHKGVXHKBKTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-[3-oxo-3-(1-pyrrolidinyl)propyl]-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.460031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90828586
• LogD (pH = 7.4): 0.904681
• Log P: 0.90835476
• 摩尔折射率: 94.766 cm^3
• 极化性: 36.812256 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.05
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6