2-amino-6-(4-fluorophenyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methylpyridine-3-carbonitrile

• ChemBase编号: 519133
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)F)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1c(C#N)c(N)nc(c1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H18FN5O/c1-11-17(16-10-25(7-8-26)24-12(16)2)15(9-21)19(22)23-18(11)13-3-5-14(20)6-4-13/h3-6,10,26H,7-8H2,1-2H3,(H2,22,23)
• InChIKey: QCLJXAWASHBLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-fluorophenyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-fluorophenyl)-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(4-fluorophenyl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-5-methylnicotinonitrile

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.0
• LOG S: -4.59
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.5815818
• LogD (pH = 7.4): 2.5827389
• Log P: 2.5827537
• 摩尔折射率: 109.5818 cm^3
• 极化性: 38.50803 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.400541
• 质子受体: 5
• 质子供体: 2