3-[5-(5-chloro-2-fluorobenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine

• ChemBase编号: 739155
• 分子式: C18H14ClFN4O
• 平均质量: 356.7813632
• 单一同位素质量: 356.08401699
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1c(ccc(c1)Cl)F)C2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)F
• InChI: InChI=1S/C18H14ClFN4O/c19-12-3-4-14(20)13(8-12)18(25)24-7-5-15-16(10-24)23-17(22-15)11-2-1-6-21-9-11/h1-4,6,8-9H,5,7,10H2,(H,22,23)
• InChIKey: SCWIUEFEAVBJNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4497595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0747936
• LogD (pH = 7.4): 2.2411208
• Log P: 2.2437458
• 摩尔折射率: 103.2384 cm^3
• 极化性: 35.291615 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2