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

• ChemBase编号: 620799
• 分子式: C15H15F2N3O3
• 平均质量: 323.2947064
• 单一同位素质量: 323.1081478
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCc2c(C1C(=O)O)nc[nH]2)F)F
• InChI: InChI=1S/C15H15F2N3O3/c1-23-11-3-2-9(16)12(17)8(11)6-20-5-4-10-13(19-7-18-10)14(20)15(21)22/h2-3,7,14H,4-6H2,1H3,(H,18,19)(H,21,22)
• InChIKey: OMMDSGXGFFFPRS-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-4-carboxylic acid
• IUPAC传统名: 5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(2,3-difluoro-6-methoxybenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.61048865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07806033
• LogD (pH = 7.4): -0.694505
• Log P: 0.03588635
• 摩尔折射率: 77.8195 cm^3
• 极化性: 29.215849 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: 0.4
• LOG S: -3.97
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4