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

• ChemBase编号: 483702
• 分子式: C15H19ClN4S
• 平均质量: 322.85616
• 单一同位素质量: 322.10189531
• SMILES: c12C(N(Cc3c(Cl)cncc3)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccncc1Cl
• InChI: InChI=1S/C15H19ClN4S/c1-21-7-4-14-15-13(18-10-19-15)3-6-20(14)9-11-2-5-17-8-12(11)16/h2,5,8,10,14H,3-4,6-7,9H2,1H3,(H,18,19)
• InChIKey: QKADOTKGINZPMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44519177
• LogD (pH = 7.4): 1.7938601
• Log P: 1.9398706
• 摩尔折射率: 89.1739 cm^3
• 极化性: 34.38785 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.78
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5