3-{[4-(5-chlorothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 565918
• 分子式: C16H15ClN4S
• 平均质量: 330.8351
• 单一同位素质量: 330.07059518
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C16H15ClN4S/c17-14-4-3-13(22-14)16-15-12(19-10-20-15)5-7-21(16)9-11-2-1-6-18-8-11/h1-4,6,8,10,16H,5,7,9H2,(H,19,20)
• InChIKey: JRHNOYLZKMRCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(5-chlorothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(5-chlorothiophen-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 4-(5-chloro-2-thienyl)-5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.928901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9366477
• LogD (pH = 7.4): 2.6899579
• Log P: 2.7349846
• 摩尔折射率: 87.999 cm^3
• 极化性: 34.09346 Å^3
• 极化表面积: 44.81 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: 1.25
• LOG S: -1.38
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3