2-(1-benzothiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 532349
• 分子式: C14H13N3S
• 平均质量: 255.33812
• 单一同位素质量: 255.08301843
• SMILES: c1(c2csc3c2cccc3)nc2c([nH]1)CCNC2
• Canonical SMILES: C1NCc2c(C1)[nH]c(n2)c1csc2c1cccc2
• InChI: InChI=1S/C14H13N3S/c1-2-4-13-9(3-1)10(8-18-13)14-16-11-5-6-15-7-12(11)17-14/h1-4,8,15H,5-7H2,(H,16,17)
• InChIKey: XZMMMAKTCKGNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(1-benzothiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(1-benzothien-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.932607
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.42980313
• LogD (pH = 7.4): 1.2983329
• Log P: 2.1265798
• 摩尔折射率: 83.4778 cm^3
• 极化性: 29.859718 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.23
• LOG S: -2.81
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1