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

• ChemBase编号: 496125
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H19N3O2S/c1-3-23-16-7-5-4-6-13(16)11-19-18(22)15-10-14(20-21-15)17-9-8-12(2)24-17/h4-10H,3,11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: ZBPJGPCFFMJLCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9896145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6512997
• LogD (pH = 7.4): 3.640683
• Log P: 3.6514416
• 摩尔折射率: 96.1328 cm^3
• 极化性: 37.142387 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.39
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6