1-cyclopropyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 764706
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cn(nc1)c1c(C)cccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H22N4O2/c1-13-4-2-3-5-17(13)23-11-14(10-21-23)9-20-19(25)15-8-18(24)22(12-15)16-6-7-16/h2-5,10-11,15-16H,6-9,12H2,1H3,(H,20,25)
• InChIKey: XHXNZOMGNVZEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.387471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2286984
• LogD (pH = 7.4): 1.2287294
• Log P: 1.2287297
• 摩尔折射率: 95.1861 cm^3
• 极化性: 36.698967 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.56
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5