2-amino-4-[3-(difluoromethoxy)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 851689
• 分子式: C17H12F2N4O
• 平均质量: 326.3001864
• 单一同位素质量: 326.09791746
• SMILES: c1(c(cc(nc1N)c1[nH]ccc1)c1cc(OC(F)F)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OC(F)F)c1[nH]ccc1
• InChI: InChI=1S/C17H12F2N4O/c18-17(19)24-11-4-1-3-10(7-11)12-8-15(14-5-2-6-22-14)23-16(21)13(12)9-20/h1-8,17,22H,(H2,21,23)
• InChIKey: FIZRPNQMKKWXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[3-(difluoromethoxy)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[3-(difluoromethoxy)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[3-(difluoromethoxy)phenyl]-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.425464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.825816
• LogD (pH = 7.4): 3.826466
• Log P: 3.8264744
• 摩尔折射率: 85.6454 cm^3
• 极化性: 33.88875 Å^3
• 极化表面积: 87.72 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: 2
• Log P: 3.25
• LOG S: -4.62
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 4