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

• ChemBase编号: 817520
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1ccc(cc1)O)CC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(c1ccc(cc1)O)CC)C
• InChI: InChI=1S/C17H23N3O2/c1-4-6-13-11-16(20(3)19-13)17(22)18-15(5-2)12-7-9-14(21)10-8-12/h7-11,15,21H,4-6H2,1-3H3,(H,18,22)
• InChIKey: IENASUQWCRWALE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.485461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.031767
• LogD (pH = 7.4): 3.0283701
• Log P: 3.0319033
• 摩尔折射率: 98.1697 cm^3
• 极化性: 32.90146 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: 2.36
• LOG S: -2.83
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6