3-ethyl-N-[(4-hydroxyphenyl)methyl]-4-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 687642
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(Cc2ccc(cc2)O)Cc2ccncc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(Cc1ccc(cc1)O)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O2/c1-3-18-14(2)19(23-22-18)20(26)24(13-16-8-10-21-11-9-16)12-15-4-6-17(25)7-5-15/h4-11,25H,3,12-13H2,1-2H3,(H,22,23)
• InChIKey: WMSLWRBTHKGRAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.486003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.658706
• LogD (pH = 7.4): 2.763311
• Log P: 2.7684593
• 摩尔折射率: 101.8035 cm^3
• 极化性: 37.914368 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.06
• LOG S: -0.78
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6