2-(2,4-difluorophenyl)-5-(oxolan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 662482
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: c1(nc2c([nH]1)CCN(C2)CC1COCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)CC1COCC1
• InChI: InChI=1S/C17H19F2N3O/c18-12-1-2-13(14(19)7-12)17-20-15-3-5-22(9-16(15)21-17)8-11-4-6-23-10-11/h1-2,7,11H,3-6,8-10H2,(H,20,21)
• InChIKey: YNUWQBHMRSAXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-5-(oxolan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(2,4-difluorophenyl)-5-(oxolan-3-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2,4-difluorophenyl)-5-(tetrahydrofuran-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.794583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5829127
• LogD (pH = 7.4): 1.2237036
• Log P: 1.9377817
• 摩尔折射率: 94.4589 cm^3
• 极化性: 32.16897 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 1.62
• LOG S: -1.9
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3