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

• ChemBase编号: 855093
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(nc2c([nH]1)CCN(C2)CC1OCCCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)CC1CCCCO1
• InChI: InChI=1S/C18H21F2N3O/c19-12-4-5-14(15(20)9-12)18-21-16-6-7-23(11-17(16)22-18)10-13-3-1-2-8-24-13/h4-5,9,13H,1-3,6-8,10-11H2,(H,21,22)
• InChIKey: QDPSBNFHAVSOMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.79449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1291858
• LogD (pH = 7.4): 2.585656
• Log P: 2.7821643
• 摩尔折射率: 98.7209 cm^3
• 极化性: 34.00195 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: 2.24
• LOG S: -2.54
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3