4-[5-(2,3-difluoro-4-methoxybenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole

• ChemBase编号: 377418
• 分子式: C17H15F2N5O2
• 平均质量: 359.3301064
• 单一同位素质量: 359.11938119
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1c(c(c(cc1)OC)F)F)C2)c1c[nH]nc1
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C17H15F2N5O2/c1-26-13-3-2-10(14(18)15(13)19)17(25)24-5-4-11-12(8-24)23-16(22-11)9-6-20-21-7-9/h2-3,6-7H,4-5,8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: FDBPOJMEEJEMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,3-difluoro-4-methoxybenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• IUPAC传统名: 4-[5-(2,3-difluoro-4-methoxybenzoyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• 别名: 5-(2,3-difluoro-4-methoxybenzoyl)-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0369445
• LogD (pH = 7.4): 1.1449323
• Log P: 1.1465882
• 摩尔折射率: 100.9575 cm^3
• 极化性: 33.429962 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.52
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 3