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

• ChemBase编号: 376149
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c1(c2nc(c(c(c2)c2ccc(Cn3nccc3)cc2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)Cn1cccn1)c1cn(nc1C)C
• InChI: InChI=1S/C21H19N7/c1-14-19(13-27(2)26-14)20-10-17(18(11-22)21(23)25-20)16-6-4-15(5-7-16)12-28-9-3-8-24-28/h3-10,13H,12H2,1-2H3,(H2,23,25)
• InChIKey: ZQGZSBNCOJDMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[4-(1H-pyrazol-1-ylmethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,3-dimethylpyrazol-4-yl)-4-[4-(pyrazol-1-ylmethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[4-(1H-pyrazol-1-ylmethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.1749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.768454
• LogD (pH = 7.4): 2.769058
• Log P: 2.7690656
• 摩尔折射率: 131.5479 cm^3
• 极化性: 42.841244 Å^3
• 极化表面积: 98.34 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.54
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 4