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

• ChemBase编号: 777471
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: c1(c2nc(c(c(c3[nH]nc(c3)CC)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: CCc1n[nH]c(c1)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C16H17N7/c1-4-10-5-13(23-22-10)11-6-14(19-16(18)12(11)7-17)15-8(2)20-21-9(15)3/h5-6H,4H2,1-3H3,(H2,18,19)(H,20,21)(H,22,23)
• InChIKey: XPHBXRWIQKSYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-ethyl-1H-pyrazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(5-ethyl-2H-pyrazol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-ethyl-1H-pyrazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.57838
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.746537
• LogD (pH = 7.4): 1.7486812
• Log P: 1.7487088
• 摩尔折射率: 90.7489 cm^3
• 极化性: 35.064426 Å^3
• 极化表面积: 120.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.08
• LOG S: -4.34
• 极化表面积: 120.06 Å^2
• 可自由旋转的化学键: 3