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

• ChemBase编号: 654075
• 分子式: C14H16N4OS2
• 平均质量: 320.43304
• 单一同位素质量: 320.07655315
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C14H16N4OS2/c1-9-12(17-8-16-9)7-20-5-3-15-14(19)11-6-13-10(18-11)2-4-21-13/h2,4,6,8,18H,3,5,7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: HYXAPWXFHBJKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.85245
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.36413908
• LogD (pH = 7.4): 1.0921981
• Log P: 1.1429315
• 摩尔折射率: 87.2525 cm^3
• 极化性: 33.78015 Å^3
• 极化表面积: 73.57 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: 2
• 质子供体: 3
• Log P: 2.46
• LOG S: -3.64
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 6