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

• ChemBase编号: 849128
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)CC(NC(=O)c2cc(n[nH]2)C2CC2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H20N4O3/c1-25-16-5-3-2-4-15(16)22-10-12(8-17(22)23)19-18(24)14-9-13(20-21-14)11-6-7-11/h2-5,9,11-12H,6-8,10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: VAJLGEGIVDGABO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92673016
• LogD (pH = 7.4): 0.9247847
• Log P: 0.92684853
• 摩尔折射率: 91.9303 cm^3
• 极化性: 34.68129 Å^3
• 极化表面积: 87.32 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: 3.14
• LOG S: -4.36
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5