N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 723555
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(=O)CC(NC(=O)c2cc(n[nH]2)c2n(ccc2)C)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H21N5O3/c1-24-9-5-7-16(24)14-11-15(23-22-14)20(27)21-13-10-19(26)25(12-13)17-6-3-4-8-18(17)28-2/h3-9,11,13H,10,12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: MSUOZODKQICFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2-methoxyphenyl)-5-oxo-3-pyrrolidinyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.372182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2722512
• LogD (pH = 7.4): 1.2678264
• Log P: 1.2723192
• 摩尔折射率: 104.2368 cm^3
• 极化性: 40.339436 Å^3
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.59
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5