3-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 672588
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H20N4O2/c1-12-9-15(20-19-12)17(23)18-10-13-5-2-3-6-14(13)11-21-8-4-7-16(21)22/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,18,23)(H,19,20)
• InChIKey: KEGJFUBUHXQNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.872073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5226969
• LogD (pH = 7.4): 0.5214562
• Log P: 0.52288467
• 摩尔折射率: 88.5113 cm^3
• 极化性: 32.867912 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.18
• LOG S: -2.94
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5