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

• ChemBase编号: 702565
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: c1(c2c(c(nc(c2)c2cc(ccc2)C)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)C)c1cccc(c1)C
• InChI: InChI=1S/C18H17N5/c1-11-5-4-6-13(7-11)17-8-14(15(9-19)18(20)22-17)16-10-21-23(3)12(16)2/h4-8,10H,1-3H3,(H2,20,22)
• InChIKey: MNEVIVZJOXDBIQ-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-(3-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1,5-dimethylpyrazol-4-yl)-6-(3-methylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-(3-methylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.185684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1978242
• LogD (pH = 7.4): 3.1983385
• Log P: 3.198345
• 摩尔折射率: 103.6313 cm^3
• 极化性: 36.481823 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: 3.69
• LOG S: -4.83
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2