3-{5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase编号: 612564
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: n1c([nH]c2c1CN(Cc1c(c(ccc1OC)F)F)CC2)c1cnccc1
• Canonical SMILES: COc1ccc(c(c1CN1CCc2c(C1)nc([nH]2)c1cccnc1)F)F
• InChI: InChI=1S/C19H18F2N4O/c1-26-17-5-4-14(20)18(21)13(17)10-25-8-6-15-16(11-25)24-19(23-15)12-3-2-7-22-9-12/h2-5,7,9H,6,8,10-11H2,1H3,(H,23,24)
• InChIKey: CXTKZAOAKGHXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC传统名: 3-{5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• 别名: 5-(2,3-difluoro-6-methoxybenzyl)-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.965891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7887576
• LogD (pH = 7.4): 2.2570148
• Log P: 2.2681363
• 摩尔折射率: 104.7841 cm^3
• 极化性: 36.036118 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: 2.14
• LOG S: -2.62
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4