4-(2-chloro-4-fluorophenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 758501
• 分子式: C17H15ClFN3O
• 平均质量: 331.7719032
• 单一同位素质量: 331.08876802
• SMILES: c12C(N(Cc3occc3)CCc1[nH]cn2)c1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C17H15ClFN3O/c18-14-8-11(19)3-4-13(14)17-16-15(20-10-21-16)5-6-22(17)9-12-2-1-7-23-12/h1-4,7-8,10,17H,5-6,9H2,(H,20,21)
• InChIKey: ZGRCWNRKSHYECQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938303
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.305229
• LogD (pH = 7.4): 3.0324535
• Log P: 3.0767283
• 摩尔折射率: 86.7134 cm^3
• 极化性: 32.84269 Å^3
• 极化表面积: 45.06 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: 1.8
• LOG S: -3.16
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3