2-{[4-(2-fluoro-4,5-dimethoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-imidazole

• ChemBase编号: 783585
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(C2N(Cc3n(ccn3)C)CCc3c2nc[nH]3)c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(c(cc1OC)F)C1N(CCc2c1nc[nH]2)Cc1nccn1C
• InChI: InChI=1S/C19H22FN5O2/c1-24-7-5-21-17(24)10-25-6-4-14-18(23-11-22-14)19(25)12-8-15(26-2)16(27-3)9-13(12)20/h5,7-9,11,19H,4,6,10H2,1-3H3,(H,22,23)
• InChIKey: BMYHSFFMZNOICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluoro-4,5-dimethoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{[4-(2-fluoro-4,5-dimethoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methylimidazole
• 别名: 4-(2-fluoro-4,5-dimethoxyphenyl)-5-[(1-methyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03377904
• LogD (pH = 7.4): 1.2131293
• Log P: 1.275467
• 摩尔折射率: 99.6226 cm^3
• 极化性: 37.715836 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.74
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5