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

• ChemBase编号: 740364
• 分子式: C16H15N3S
• 平均质量: 281.3754
• 单一同位素质量: 281.0986685
• SMILES: c12C(c3sc(cc3)c3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: c1ccc(cc1)c1ccc(s1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H15N3S/c1-2-4-11(5-3-1)13-6-7-14(20-13)16-15-12(8-9-17-16)18-10-19-15/h1-7,10,16-17H,8-9H2,(H,18,19)
• InChIKey: HDEHKYIUVLKZCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.93394
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1437247
• LogD (pH = 7.4): 2.4750717
• Log P: 2.7190268
• 摩尔折射率: 81.2042 cm^3
• 极化性: 32.60661 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: 2.73
• LOG S: -2.57
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2