N-[2-(4-hydroxyphenyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 781485
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C16H21N3O2/c1-3-4-13-11-15(19(2)18-13)16(21)17-10-9-12-5-7-14(20)8-6-12/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,21)
• InChIKey: IOHHSIZNKPIDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.504582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3813314
• LogD (pH = 7.4): 2.3780854
• Log P: 2.381467
• 摩尔折射率: 93.9819 cm^3
• 极化性: 31.064411 Å^3
• 极化表面积: 67.15 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: 1.41
• LOG S: -1.92
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6