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

• ChemBase编号: 583457
• 分子式: C17H16F2N4O
• 平均质量: 330.3319464
• 单一同位素质量: 330.12921759
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1onc(c1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)Cc1onc(c1)C
• InChI: InChI=1S/C17H16F2N4O/c1-10-6-12(24-22-10)8-23-5-4-15-16(9-23)21-17(20-15)13-3-2-11(18)7-14(13)19/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21)
• InChIKey: NEUIFFXVBCWFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1,2-oxazole
• IUPAC传统名: 5-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1,2-oxazole
• 别名: 2-(2,4-difluorophenyl)-5-[(3-methylisoxazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.794248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2862608
• LogD (pH = 7.4): 2.0326526
• Log P: 2.0593965
• 摩尔折射率: 96.3888 cm^3
• 极化性: 32.20814 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.76
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3