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

• ChemBase编号: 533424
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2ncccc2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C19H18F2N4O/c1-26-15-6-5-13(16(20)17(15)21)19-18-14(23-11-24-18)7-9-25(19)10-12-4-2-3-8-22-12/h2-6,8,11,19H,7,9-10H2,1H3,(H,23,24)
• InChIKey: HPDXSZBTOCJDAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.38275 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
• Acid pKa: 12.937668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4420127
• LogD (pH = 7.4): 2.214344
• Log P: 2.2612672
• 摩尔折射率: 93.5182 cm^3

Provided by Chembridge

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -0.23