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

• ChemBase编号: 675135
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCc1ccc(cc1)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C17H23N3O2/c1-3-11-20-13(2)16(12-19-20)17(22)18-10-4-5-14-6-8-15(21)9-7-14/h6-9,12,21H,3-5,10-11H2,1-2H3,(H,18,22)
• InChIKey: BWLMTQPQXBCQFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7083645
• LogD (pH = 7.4): 2.7050784
• Log P: 2.7084515
• 摩尔折射率: 99.3083 cm^3
• 极化性: 32.90454 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: 2.64
• LOG S: -3.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7