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

• ChemBase编号: 627285
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: c1(nc2c([nH]1)CCN(C(=O)CCn1c(ncc1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H19F2N5O/c1-12-22-6-9-25(12)8-5-18(27)26-7-4-16-17(11-26)24-19(23-16)14-3-2-13(20)10-15(14)21/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,23,24)
• InChIKey: HAFUNSSIFUTLJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.272202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15489075
• LogD (pH = 7.4): 1.040268
• Log P: 1.2857594
• 摩尔折射率: 106.6269 cm^3
• 极化性: 36.491226 Å^3
• 极化表面积: 66.81 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: 1.13
• LOG S: -2.87
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4