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

• ChemBase编号: 701287
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1CC(=O)N(c2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)14-10-16(22(3)21-14)19(25)20-13-9-18(24)23(11-13)15-7-5-6-8-17(15)26-4/h5-8,10,12-13H,9,11H2,1-4H3,(H,20,25)
• InChIKey: MSPCTQJTKHDKOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.513255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5141742
• LogD (pH = 7.4): 1.5142496
• Log P: 1.5142505
• 摩尔折射率: 108.9485 cm^3
• 极化性: 37.155884 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 3.0
• LOG S: -4.36
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5