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

• ChemBase编号: 585598
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c2c(nn(c2C)C)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)nn(c1C)C)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H23N7/c1-7-26-13(5)18(11(3)24-26)16-8-14(15(9-20)19(21)22-16)17-10(2)23-25(6)12(17)4/h8H,7H2,1-6H3,(H2,21,22)
• InChIKey: FMOUJXQICWDJGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.059666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9292902
• LogD (pH = 7.4): 1.9318604
• Log P: 1.9318932
• 摩尔折射率: 126.5748 cm^3
• 极化性: 40.362247 Å^3
• 极化表面积: 98.34 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.82
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3