3-ethyl-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 849078
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(Cc1c(OC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1C)CC)Cc1ccccc1OC
• InChI: InChI=1S/C17H23N3O3/c1-4-14-12(2)16(19-18-14)17(22)20(9-10-21)11-13-7-5-6-8-15(13)23-3/h5-8,21H,4,9-11H2,1-3H3,(H,18,19)
• InChIKey: NLUJBHQUOGWRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-4-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-(2-hydroxyethyl)-N-(2-methoxybenzyl)-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.681943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7173381
• LogD (pH = 7.4): 1.717427
• Log P: 1.7174506
• 摩尔折射率: 90.1224 cm^3
• 极化性: 33.61177 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.36
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7