2-amino-6-(3-fluoro-4-methoxyphenyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 362061
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(c2c(c(nc(c2)c2cc(c(cc2)OC)F)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C19H18FN5O2/c1-11-15(10-25(24-11)5-6-26)13-8-17(23-19(22)14(13)9-21)12-3-4-18(27-2)16(20)7-12/h3-4,7-8,10,26H,5-6H2,1-2H3,(H2,22,23)
• InChIKey: DOZMNDIUNPBDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3-fluoro-4-methoxyphenyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3-fluoro-4-methoxyphenyl)-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(3-fluoro-4-methoxyphenyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.400469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9109328
• LogD (pH = 7.4): 1.9116518
• Log P: 1.911661
• 摩尔折射率: 111.0038 cm^3
• 极化性: 39.26304 Å^3
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.18
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 5