2-amino-4-(cyclohex-3-en-1-yl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 726325
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c2nc(c(c(c2)C2CC=CCC2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCC=CC1)c1cn(nc1C)C
• InChI: InChI=1S/C17H19N5/c1-11-15(10-22(2)21-11)16-8-13(12-6-4-3-5-7-12)14(9-18)17(19)20-16/h3-4,8,10,12H,5-7H2,1-2H3,(H2,19,20)
• InChIKey: KARBQUJSCPXFTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.46347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7219718
• LogD (pH = 7.4): 2.722567
• Log P: 2.7225747
• 摩尔折射率: 100.2039 cm^3
• 极化性: 33.703823 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.58
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2