N-[2-hydroxy-2-(naphthalen-2-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 433673
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(c1cc2c(cc1)cccc2)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC(c1ccc2c(c1)cccc2)O)C
• InChI: InChI=1S/C20H23N3O2/c1-3-6-17-12-18(23(2)22-17)20(25)21-13-19(24)16-10-9-14-7-4-5-8-15(14)11-16/h4-5,7-12,19,24H,3,6,13H2,1-2H3,(H,21,25)
• InChIKey: NNQWOOXKZILABH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.895711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7554204
• LogD (pH = 7.4): 2.7555118
• Log P: 2.755513
• 摩尔折射率: 109.6587 cm^3
• 极化性: 38.582874 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: 2.53
• LOG S: -3.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6