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

• ChemBase编号: 596445
• 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)NCCCc1ccc(cc1)O
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C17H23N3O2/c1-3-5-14-12-16(20(2)19-14)17(22)18-11-4-6-13-7-9-15(21)10-8-13/h7-10,12,21H,3-6,11H2,1-2H3,(H,18,22)
• InChIKey: FHZAUHYEIMWEEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8259
• LogD (pH = 7.4): 2.822662
• Log P: 2.8260357
• 摩尔折射率: 98.5829 cm^3
• 极化性: 32.90414 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.54
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7