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

• ChemBase编号: 418320
• 分子式: C21H19N7O
• 平均质量: 385.42186
• 单一同位素质量: 385.16510826
• SMILES: c1(c2c(c(nc(c3cn(nc3)c3c(OC)cccc3)c2)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)C)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C21H19N7O/c1-13-17(11-24-27(13)2)15-8-18(26-21(23)16(15)9-22)14-10-25-28(12-14)19-6-4-5-7-20(19)29-3/h4-8,10-12H,1-3H3,(H2,23,26)
• InChIKey: PUCAXUKOBHUEPN-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-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1,5-dimethylpyrazol-4-yl)-6-[1-(2-methoxyphenyl)pyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.073116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6128306
• LogD (pH = 7.4): 2.6130679
• Log P: 2.6130707
• 摩尔折射率: 123.415 cm^3
• 极化性: 44.27946 Å^3
• 极化表面积: 107.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.43
• 极化表面积: 107.57 Å^2
• 可自由旋转的化学键: 4