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

• ChemBase编号: 725668
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)F)OC)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)OC)F)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H16FN5O/c1-9-17(10(2)24-23-9)15-7-12(13(8-20)18(21)22-15)11-4-5-14(19)16(6-11)25-3/h4-7H,1-3H3,(H2,21,22)(H,23,24)
• InChIKey: XATOBVWZCYQWEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6760657
• LogD (pH = 7.4): 2.6776283
• Log P: 2.6776483
• 摩尔折射率: 94.6452 cm^3
• 极化性: 36.804688 Å^3
• 极化表面积: 100.61 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: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.91
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 3