3-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 587320
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C19H24N4O2/c1-3-10-22-13-17(14(2)21-22)19(25)20-12-15-6-8-16(9-7-15)23-11-4-5-18(23)24/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,25)
• InChIKey: HWEHILDLXCQTJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.467168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5392398
• LogD (pH = 7.4): 1.5393733
• Log P: 1.5393753
• 摩尔折射率: 108.2874 cm^3
• 极化性: 36.452877 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6