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

• ChemBase编号: 545920
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)c[nH]nc1
• Canonical SMILES: O=C(c1ccc(cc1)CNC(=O)c1cn[nH]c1)N1CCCC1
• InChI: InChI=1S/C16H18N4O2/c21-15(14-10-18-19-11-14)17-9-12-3-5-13(6-4-12)16(22)20-7-1-2-8-20/h3-6,10-11H,1-2,7-9H2,(H,17,21)(H,18,19)
• InChIKey: CGFGRJPKGWJGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-[4-(pyrrolidin-1-ylcarbonyl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.009806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7798566
• LogD (pH = 7.4): 0.7695516
• Log P: 0.78000915
• 摩尔折射率: 84.7459 cm^3
• 极化性: 30.89804 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.79
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4