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

• ChemBase编号: 792193
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: n1(ncc(c1)c1nc(c(c(c2cn(nc2)C)c1)C#N)N)c1c(OC)cccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C20H17N7O/c1-26-11-13(9-23-26)15-7-17(25-20(22)16(15)8-21)14-10-24-27(12-14)18-5-3-4-6-19(18)28-2/h3-7,9-12H,1-2H3,(H2,22,25)
• InChIKey: JLIMDTAEMNVHQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.072134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4133887
• LogD (pH = 7.4): 2.413508
• Log P: 2.4135096
• 摩尔折射率: 118.2653 cm^3
• 极化性: 42.51576 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: 3.23
• LOG S: -4.93
• 极化表面积: 107.57 Å^2
• 可自由旋转的化学键: 4