2-amino-4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 532036
• 分子式: C19H13FN6
• 平均质量: 344.3451232
• 单一同位素质量: 344.11857267
• SMILES: c1(c(c(nc(c1)c1c[nH]cc1)N)C#N)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(F)ccc1n1cccn1)c1c[nH]cc1
• InChI: InChI=1S/C19H13FN6/c20-13-2-3-18(26-7-1-5-24-26)15(8-13)14-9-17(12-4-6-23-11-12)25-19(22)16(14)10-21/h1-9,11,23H,(H2,22,25)
• InChIKey: KCQBJERVEQTYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.167706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3655045
• LogD (pH = 7.4): 3.3659017
• Log P: 3.3659067
• 摩尔折射率: 97.8739 cm^3
• 极化性: 38.763363 Å^3
• 极化表面积: 96.31 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: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.78
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3