1-ethyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 826150
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(c(nn(c1)CC)C)C(=O)NCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cn(nc2C)CC)ccc1O
• InChI: InChI=1S/C15H19N3O3/c1-4-18-9-12(10(2)17-18)15(20)16-8-11-5-6-13(19)14(7-11)21-3/h5-7,9,19H,4,8H2,1-3H3,(H,16,20)
• InChIKey: MBHXPPYUSISMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-(4-hydroxy-3-methoxybenzyl)-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.928559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2266846
• LogD (pH = 7.4): 1.2255596
• Log P: 1.2268369
• 摩尔折射率: 91.3333 cm^3
• 极化性: 29.921589 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.29
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5