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

• ChemBase编号: 740589
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C16H21N3O3/c1-5-13-10(2)15(19-18-13)16(20)17-9-11-6-7-12(21-3)8-14(11)22-4/h6-8H,5,9H2,1-4H3,(H,17,20)(H,18,19)
• InChIKey: KIDQLYJUKNSOGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.79978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.026088
• LogD (pH = 7.4): 2.026187
• Log P: 2.0262053
• 摩尔折射率: 85.3966 cm^3
• 极化性: 31.830349 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.85
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6