N-[(2-ethoxyphenyl)methyl]-1-ethyl-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 778927
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)CCO)n(ncc1)CC
• Canonical SMILES: OCCN(C(=O)c1ccnn1CC)Cc1ccccc1OCC
• InChI: InChI=1S/C17H23N3O3/c1-3-20-15(9-10-18-20)17(22)19(11-12-21)13-14-7-5-6-8-16(14)23-4-2/h5-10,21H,3-4,11-13H2,1-2H3
• InChIKey: QAPOALKYDLOCPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2094014
• LogD (pH = 7.4): 1.209415
• Log P: 1.2094152
• 摩尔折射率: 100.576 cm^3
• 极化性: 33.68667 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.9
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8