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

• ChemBase编号: 541362
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H18N4O2S/c1-3-23-17-12(5-4-8-18-17)10-19-16(22)14-9-13(20-21-14)15-7-6-11(2)24-15/h4-9H,3,10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: DXZZRYLAARZIDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.989566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0274737
• LogD (pH = 7.4): 3.0174592
• Log P: 3.0282269
• 摩尔折射率: 94.2894 cm^3
• 极化性: 36.253826 Å^3
• 极化表面积: 79.9 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: 2.35
• LOG S: -3.7
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6