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

• ChemBase编号: 324588
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(cc2)OC)n(ncc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccnn1C
• InChI: InChI=1S/C18H22N4O3/c1-21-16(7-9-19-21)18(24)20-14-11-17(23)22(12-14)10-8-13-3-5-15(25-2)6-4-13/h3-7,9,14H,8,10-12H2,1-2H3,(H,20,24)
• InChIKey: JLEODUHLWWUJGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49451873
• LogD (pH = 7.4): 0.49453387
• Log P: 0.4945341
• 摩尔折射率: 104.7456 cm^3
• 极化性: 35.409348 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.57
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5