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

• ChemBase编号: 569409
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(c1ccc(cc1)O)CC
• Canonical SMILES: CCC(c1ccc(cc1)O)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-2-18(14-8-10-16(24)11-9-14)21-20(25)19-12-15(22-23-19)13-26-17-6-4-3-5-7-17/h3-12,18,24H,2,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: LPBDEPPEODFJBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.953667
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5842535
• LogD (pH = 7.4): 3.5725958
• Log P: 3.5844047
• 摩尔折射率: 99.8381 cm^3
• 极化性: 37.808125 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.09
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7