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

• ChemBase编号: 767259
• 分子式: C18H16ClFN4
• 平均质量: 342.7978432
• 单一同位素质量: 342.10475243
• SMILES: c12C(N(Cc3ncccc3)CCc1[nH]cn2)c1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C18H16ClFN4/c19-12-4-5-14(15(20)9-12)18-17-16(22-11-23-17)6-8-24(18)10-13-3-1-2-7-21-13/h1-5,7,9,11,18H,6,8,10H2,(H,22,23)
• InChIKey: LUNYUJRZFKTTSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0551698
• LogD (pH = 7.4): 2.8328607
• Log P: 2.8802812
• 摩尔折射率: 91.6434 cm^3
• 极化性: 35.042187 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: 1.15
• LOG S: -1.38
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3