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

• ChemBase编号: 314200
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)17-11-18(23-22-17)20(26)21-15-10-19(25)24(12-15)9-8-14-4-6-16(27-3)7-5-14/h4-7,11,13,15H,8-10,12H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: ZLQGRHYCVDTGKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7456223
• LogD (pH = 7.4): 1.7438471
• Log P: 1.7457503
• 摩尔折射率: 103.3225 cm^3
• 极化性: 39.080418 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7