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

• ChemBase编号: 495167
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCCc1ccc(cc1)O
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C16H21N3O2/c1-3-14-11(2)15(19-18-14)16(21)17-10-4-5-12-6-8-13(20)9-7-12/h6-9,20H,3-5,10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: LCPGAWMTGWAJFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.503513
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7710516
• LogD (pH = 7.4): 2.7678223
• Log P: 2.7712123
• 摩尔折射率: 83.8071 cm^3
• 极化性: 31.06837 Å^3
• 极化表面积: 78.01 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: 1.77
• LOG S: -2.23
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6