5-(hydroxymethyl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 381533
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)c1oc(cc1)CO)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)c1ccc(o1)CO)C
• InChI: InChI=1S/C19H21N3O4/c1-12(21-19(24)18-9-8-16(11-23)26-18)17-10-20-22(13(17)2)14-4-6-15(25-3)7-5-14/h4-10,12,23H,11H2,1-3H3,(H,21,24)
• InChIKey: KIFKJRYLZPUKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.442494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5291227
• LogD (pH = 7.4): 1.5292153
• Log P: 1.5292169
• 摩尔折射率: 98.1234 cm^3
• 极化性: 37.133476 Å^3
• 极化表面积: 89.52 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: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6