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

• ChemBase编号: 411310
• 分子式: C19H18ClFN4O
• 平均质量: 372.8238232
• 单一同位素质量: 372.11531712
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C19H18ClFN4O/c1-26-19-14(20)7-13(8-15(19)21)18-17-16(23-11-24-17)4-6-25(18)10-12-3-2-5-22-9-12/h2-3,5,7-9,11,18H,4,6,10H2,1H3,(H,23,24)
• InChIKey: GQIXZGOUNDFQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.732446
• LogD (pH = 7.4): 2.5853288
• Log P: 2.641138
• 摩尔折射率: 98.6288 cm^3
• 极化性: 37.60008 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.45
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4