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

• ChemBase编号: 517342
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c2[nH]nc(c2)CC)c1)C#N)N
• Canonical SMILES: CCc1n[nH]c(c1)c1cc(nc(c1C#N)N)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H21N7/c1-5-12-7-15(23-22-12)13-8-16(21-18(20)14(13)9-19)17-10(3)24-25(6-2)11(17)4/h7-8H,5-6H2,1-4H3,(H2,20,21)(H,22,23)
• InChIKey: LESHPPZMDOBYPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.660696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2274911
• LogD (pH = 7.4): 2.2291713
• Log P: 2.2291927
• 摩尔折射率: 110.7135 cm^3
• 极化性: 38.67225 Å^3
• 极化表面积: 109.2 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: 2
• Log P: 3.46
• LOG S: -4.87
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 4