1-ethyl-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 511330
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(cc2)OC)cn(nc1)CC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C19H24N4O3/c1-3-23-12-15(11-20-23)19(25)21-16-10-18(24)22(13-16)9-8-14-4-6-17(26-2)7-5-14/h4-7,11-12,16H,3,8-10,13H2,1-2H3,(H,21,25)
• InChIKey: PYQFIMAHMCYDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}pyrazole-4-carboxamide
• 别名: 1-ethyl-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9313279
• LogD (pH = 7.4): 0.93134046
• Log P: 0.93134093
• 摩尔折射率: 109.6167 cm^3
• 极化性: 37.24277 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.57
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5