2-[5-(thiophen-2-yl)thiophen-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 758443
• 分子式: C14H13N3S2
• 平均质量: 287.40312
• 单一同位素质量: 287.05508943
• SMILES: c1(nc2c([nH]1)CCNC2)c1sc(c2sccc2)cc1
• Canonical SMILES: C1NCc2c(C1)[nH]c(n2)c1ccc(s1)c1cccs1
• InChI: InChI=1S/C14H13N3S2/c1-2-11(18-7-1)12-3-4-13(19-12)14-16-9-5-6-15-8-10(9)17-14/h1-4,7,15H,5-6,8H2,(H,16,17)
• InChIKey: RBCCNUPXJKHXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(thiophen-2-yl)thiophen-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-[5-(thiophen-2-yl)thiophen-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2,2'-bithien-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.44247
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.09790392
• LogD (pH = 7.4): 1.6331794
• Log P: 2.4487824
• 摩尔折射率: 88.8378 cm^3
• 极化性: 31.938396 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.35
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2