2-{[4-(3-fluoro-2-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 590189
• 分子式: C17H18FN5
• 平均质量: 311.3567232
• 单一同位素质量: 311.15462382
• SMILES: c12C(N(Cc3ncc[nH]3)CCc1[nH]cn2)c1c(c(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1C)C1N(CCc2c1nc[nH]2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H18FN5/c1-11-12(3-2-4-13(11)18)17-16-14(21-10-22-16)5-8-23(17)9-15-19-6-7-20-15/h2-4,6-7,10,17H,5,8-9H2,1H3,(H,19,20)(H,21,22)
• InChIKey: YYOUSKDDDBQDEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48509598
• LogD (pH = 7.4): 1.8093692
• Log P: 1.8805549
• 摩尔折射率: 86.8407 cm^3
• 极化性: 32.64731 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.62
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3