4-[2-(pyridin-3-yl)-1H-imidazol-1-yl]thiophene-2-carboxamide

• ChemBase编号: 740123
• 分子式: C13H10N4OS
• 平均质量: 270.3097
• 单一同位素质量: 270.05753196
• SMILES: n1(c(ncc1)c1cnccc1)c1cc(sc1)C(=O)N
• Canonical SMILES: NC(=O)c1scc(c1)n1ccnc1c1cccnc1
• InChI: InChI=1S/C13H10N4OS/c14-12(18)11-6-10(8-19-11)17-5-4-16-13(17)9-2-1-3-15-7-9/h1-8H,(H2,14,18)
• InChIKey: LDIYSMVCSIUWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-3-yl)-1H-imidazol-1-yl]thiophene-2-carboxamide
• IUPAC传统名: 4-[2-(pyridin-3-yl)imidazol-1-yl]thiophene-2-carboxamide
• 别名: 4-(2-pyridin-3-yl-1H-imidazol-1-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.176149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9902906
• LogD (pH = 7.4): 1.3006912
• Log P: 1.3070298
• 摩尔折射率: 92.9194 cm^3
• 极化性: 28.27384 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.96
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3