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

• ChemBase编号: 372058
• 分子式: C18H13F4N5
• 平均质量: 375.3229328
• 单一同位素质量: 375.11070832
• SMILES: c1(c2c(c(nc(c3c(C(F)(F)F)cc(cc3)F)c2)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)C)c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C18H13F4N5/c1-9-14(8-25-27(9)2)12-6-16(26-17(24)13(12)7-23)11-4-3-10(19)5-15(11)18(20,21)22/h3-6,8H,1-2H3,(H2,24,26)
• InChIKey: JBFJLYYXMVPMSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.144804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.70521
• LogD (pH = 7.4): 3.7054706
• Log P: 3.705474
• 摩尔折射率: 104.7802 cm^3
• 极化性: 35.29707 Å^3
• 极化表面积: 80.52 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: 1
• Log P: 3.98
• LOG S: -5.6
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3