N-[(2-ethoxyphenyl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 526653
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C18H25N3O2/c1-5-23-17-9-7-6-8-14(17)12-19-18(22)16-11-15(10-13(2)3)20-21(16)4/h6-9,11,13H,5,10,12H2,1-4H3,(H,19,22)
• InChIKey: JXIWNCJPNYWQNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8824396
• LogD (pH = 7.4): 2.8825257
• Log P: 2.8825269
• 摩尔折射率: 103.0064 cm^3
• 极化性: 34.813736 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.07
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7