1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 353645
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)C(=O)CCc1ccncc1
• Canonical SMILES: Fc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H19FN4O/c21-16-3-1-2-15(12-16)20-23-17-8-11-25(13-18(17)24-20)19(26)5-4-14-6-9-22-10-7-14/h1-3,6-7,9-10,12H,4-5,8,11,13H2,(H,23,24)
• InChIKey: OEWWLFVUDSKWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 2-(3-fluorophenyl)-5-(3-pyridin-4-ylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.658765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7367127
• LogD (pH = 7.4): 2.0591998
• Log P: 2.0644352
• 摩尔折射率: 107.086 cm^3
• 极化性: 37.27865 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4