3,5-dimethyl-N-(4-pentanamidophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 419405
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)Nc2ccc(NC(=O)CCCC)cc2)c([nH]nc1C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4O2/c1-4-5-6-15(22)18-13-7-9-14(10-8-13)19-17(23)16-11(2)20-21-12(16)3/h7-10H,4-6H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: YEGQSVJKWDUQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(4-pentanamidophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-(4-pentanamidophenyl)-1H-pyrazole-4-carboxamide
• 别名: 3,5-dimethyl-N-[4-(pentanoylamino)phenyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.543469
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5270007
• LogD (pH = 7.4): 2.5273175
• Log P: 2.5276296
• 摩尔折射率: 93.712 cm^3
• 极化性: 33.686237 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.08
• LOG S: -3.27
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6