5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 633139
• 分子式: C15H15F2N3O3
• 平均质量: 323.2947064
• 单一同位素质量: 323.1081478
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1Cc2nc[nH]c2CC1C(=O)O)F)F
• InChI: InChI=1S/C15H15F2N3O3/c1-23-13-3-2-9(16)14(17)8(13)5-20-6-11-10(18-7-19-11)4-12(20)15(21)22/h2-3,7,12H,4-6H2,1H3,(H,18,19)(H,21,22)
• InChIKey: RTLUMFOAAGTKLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.90442294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.329959
• LogD (pH = 7.4): -1.43515
• Log P: -0.3300177
• 摩尔折射率: 77.6693 cm^3
• 极化性: 29.287628 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -4.24
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4