N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 537089
• 分子式: C16H14N4OS2
• 平均质量: 342.43856
• 单一同位素质量: 342.06090309
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1cc2c([nH]1)ccs2)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C16H14N4OS2/c1-20(16(21)13-8-15-11(17-13)4-6-23-15)9-10-7-12(19-18-10)14-3-2-5-22-14/h2-8,17H,9H2,1H3,(H,18,19)
• InChIKey: UIKYBWLIACGAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.809303
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9353852
• LogD (pH = 7.4): 2.933949
• Log P: 2.9354312
• 摩尔折射率: 92.6153 cm^3
• 极化性: 36.710815 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.48
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4