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

• ChemBase编号: 386895
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(c2nc(c(c(c3[nH]nc(c3)CC)c2)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)c1nc(N)c(c(c1)c1[nH]nc(c1)CC)C#N
• InChI: InChI=1S/C18H21N7/c1-4-6-25-10-15(11(3)24-25)16-8-13(14(9-19)18(20)21-16)17-7-12(5-2)22-23-17/h7-8,10H,4-6H2,1-3H3,(H2,20,21)(H,22,23)
• InChIKey: YIYJZLNMBVPQTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.661028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5511308
• LogD (pH = 7.4): 2.5521407
• Log P: 2.5521538
• 摩尔折射率: 110.0878 cm^3
• 极化性: 38.754 Å^3
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.93
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 5