2-amino-4-(3-chloro-5-fluorophenyl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 738435
• 分子式: C17H13ClFN5
• 平均质量: 341.7700232
• 单一同位素质量: 341.08435134
• SMILES: c1(c2nc(c(c(c3cc(cc(c3)Cl)F)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(F)cc(c1)Cl)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H13ClFN5/c1-8-16(9(2)24-23-8)15-6-13(14(7-20)17(21)22-15)10-3-11(18)5-12(19)4-10/h3-6H,1-2H3,(H2,21,22)(H,23,24)
• InChIKey: NZZNNUQKRGYVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chloro-5-fluorophenyl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chloro-5-fluorophenyl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chloro-5-fluorophenyl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.34856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.437805
• LogD (pH = 7.4): 3.4393446
• Log P: 3.4393642
• 摩尔折射率: 92.9868 cm^3
• 极化性: 36.156094 Å^3
• 极化表面积: 91.38 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: 2
• Log P: 3.99
• LOG S: -5.36
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2