N-[1-(2-hydroxyphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 529576
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(c1c(O)cccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NC(c1ccccc1O)C
• InChI: InChI=1S/C19H19N3O3/c1-13(16-9-5-6-10-18(16)23)20-19(24)17-11-14(21-22-17)12-25-15-7-3-2-4-8-15/h2-11,13,23H,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: GXBZBMIFHNTRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-hydroxyphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(2-hydroxyphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(2-hydroxyphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.849654
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.06169
• LogD (pH = 7.4): 3.0468488
• Log P: 3.0618823
• 摩尔折射率: 95.3141 cm^3
• 极化性: 35.968727 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 1.7
• LOG S: -2.53
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6