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

• ChemBase编号: 739114
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn(c(c1)C)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C19H24N4O3/c1-13-10-17(21-22(13)2)19(25)20-15-11-18(24)23(12-15)9-8-14-4-6-16(26-3)7-5-14/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,20,25)
• InChIKey: WVFWQOOZZPONMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1599405
• LogD (pH = 7.4): 1.1599445
• Log P: 1.1599447
• 摩尔折射率: 109.6458 cm^3
• 极化性: 37.170036 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: 2.25
• LOG S: -4.04
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5