3-propyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 412617
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-2-5-16-12-17(22-21-16)18(24)20-13-14-6-8-15(9-7-14)19(25)23-10-3-4-11-23/h6-9,12H,2-5,10-11,13H2,1H3,(H,20,24)(H,21,22)
• InChIKey: DCKZDICPEZXXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-[4-(1-pyrrolidinylcarbonyl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.793442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9763374
• LogD (pH = 7.4): 1.9747746
• Log P: 1.976485
• 摩尔折射率: 98.4428 cm^3
• 极化性: 36.330807 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.69
• LOG S: -2.27
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6