2-amino-4-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 460817
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2c(c(nc(c3c([nH]nc3C)C)c2)N)C#N)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H21N7/c1-6-7-26-13(5)18(12(4)25-26)14-8-16(22-19(21)15(14)9-20)17-10(2)23-24-11(17)3/h6,8H,1,7H2,2-5H3,(H2,21,22)(H,23,24)
• InChIKey: YYMAWEYXODHIBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.345142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1798167
• LogD (pH = 7.4): 2.1826231
• Log P: 2.1826591
• 摩尔折射率: 115.7729 cm^3
• 极化性: 40.29072 Å^3
• 极化表面积: 109.2 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: 2
• Log P: 3.74
• LOG S: -5.19
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 4