N-[(2-hydroxypyridin-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 318706
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1c(nccc1)O
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1cccnc1O
• InChI: InChI=1S/C18H18N4O4/c1-25-15-6-2-3-7-16(15)26-11-13-9-14(22-21-13)18(24)20-10-12-5-4-8-19-17(12)23/h2-9H,10-11H2,1H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: XRAYEZWYJKHREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxypyridin-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2-hydroxypyridin-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(2-hydroxypyridin-3-yl)methyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101922
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8641193
• LogD (pH = 7.4): 1.856083
• Log P: 1.8644211
• 摩尔折射率: 95.5151 cm^3
• 极化性: 35.79411 Å^3
• 极化表面积: 109.36 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: 6
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.28
• 极化表面积: 109.36 Å^2
• 可自由旋转的化学键: 7