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

• ChemBase编号: 327785
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: c1(c2nc(c(c(c3c(ccc(c3)F)OC)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(cc1c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C)F
• InChI: InChI=1S/C18H16FN5O/c1-9-17(10(2)24-23-9)15-7-12(14(8-20)18(21)22-15)13-6-11(19)4-5-16(13)25-3/h4-7H,1-3H3,(H2,21,22)(H,23,24)
• InChIKey: OORMWWJQKARTDT-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-(5-fluoro-2-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(5-fluoro-2-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(5-fluoro-2-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.345999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6761205
• LogD (pH = 7.4): 2.677629
• Log P: 2.6776483
• 摩尔折射率: 94.6452 cm^3
• 极化性: 36.810486 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: 3.61
• LOG S: -5.01
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 3