1-(difluoromethyl)-5-methyl-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazole

• ChemBase编号: 363019
• 分子式: C13H12F2N4
• 平均质量: 262.2579864
• 单一同位素质量: 262.10300284
• SMILES: c1(c(n(nc1)C(F)F)C)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: Cn1ccc2c1nccc2c1cnn(c1C)C(F)F
• InChI: InChI=1S/C13H12F2N4/c1-8-11(7-17-19(8)13(14)15)9-3-5-16-12-10(9)4-6-18(12)2/h3-7,13H,1-2H3
• InChIKey: HQDSSQLFZXXRKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-5-methyl-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazole
• IUPAC传统名: 1-(difluoromethyl)-5-methyl-4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrazole
• 别名: 4-[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6394525
• LogD (pH = 7.4): 2.646784
• Log P: 2.6468785
• 摩尔折射率: 79.0351 cm^3
• 极化性: 26.485964 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.85
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 2