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

• ChemBase编号: 600073
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)C(N1CCCC1)C)C2
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C(N1CCCC1)C
• InChI: InChI=1S/C19H23FN4O/c1-13(23-8-2-3-9-23)19(25)24-10-7-16-17(12-24)22-18(21-16)14-5-4-6-15(20)11-14/h4-6,11,13H,2-3,7-10,12H2,1H3,(H,21,22)
• InChIKey: BDFIXOAMMXFXKV-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]-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-(3-fluorophenyl)-5-(2-pyrrolidin-1-ylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.658878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8279461
• LogD (pH = 7.4): 1.0695384
• Log P: 1.8692594
• 摩尔折射率: 105.3839 cm^3
• 极化性: 36.750168 Å^3
• 极化表面积: 52.23 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: 2.61
• LOG S: -3.93
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3