4-(3-chloro-2-fluorophenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 348460
• 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(c(Cl)ccc1)F
• Canonical SMILES: Clc1cccc(c1F)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C17H15ClFN3O/c18-13-5-1-4-12(15(13)19)17-16-14(20-10-21-16)6-7-22(17)9-11-3-2-8-23-11/h1-5,8,10,17H,6-7,9H2,(H,20,21)
• InChIKey: KJYRRDWHCUNYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-2-fluorophenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(3-chloro-2-fluorophenyl)-5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(3-chloro-2-fluorophenyl)-5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3119848
• LogD (pH = 7.4): 3.0330238
• Log P: 3.0767283
• 摩尔折射率: 86.7134 cm^3
• 极化性: 32.86041 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: 2.36
• LOG S: -3.63
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3