2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methyl-1H-imidazole

• ChemBase编号: 501376
• 分子式: C17H15F2N5O
• 平均质量: 343.3307064
• 单一同位素质量: 343.12446657
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1n(ccn1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1nccn1C
• InChI: InChI=1S/C17H15F2N5O/c1-23-7-5-20-16(23)17(25)24-6-4-13-14(9-24)22-15(21-13)11-3-2-10(18)8-12(11)19/h2-3,5,7-8H,4,6,9H2,1H3,(H,21,22)
• InChIKey: KANMHEPTXUQVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methyl-1H-imidazole
• IUPAC传统名: 2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylimidazole
• 别名: 2-(2,4-difluorophenyl)-5-[(1-methyl-1H-imidazol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.2719755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3628683
• LogD (pH = 7.4): 1.4810299
• Log P: 1.4828265
• 摩尔折射率: 98.1356 cm^3
• 极化性: 32.637897 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.26
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2