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

• ChemBase编号: 371688
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1Cc2[nH]cnc2CC1C(=O)O)F
• InChI: InChI=1S/C15H16FN3O3/c1-22-10-2-3-11(16)9(4-10)6-19-7-13-12(17-8-18-13)5-14(19)15(20)21/h2-4,8,14H,5-7H2,1H3,(H,17,18)(H,20,21)
• InChIKey: PLMOVQIJNLTQHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0553968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8432043
• LogD (pH = 7.4): -1.2922595
• Log P: -0.7221542
• 摩尔折射率: 77.2869 cm^3
• 极化性: 29.51091 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: 0.71
• LOG S: -4.1
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4