2-amino-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 680251
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2nc(c(c(c3cn(nc3)CC=C)c2)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)c1nc(N)c(c(c1)c1cnn(c1)CC=C)C#N
• InChI: InChI=1S/C19H21N7/c1-4-6-25-11-14(10-22-25)15-8-18(23-19(21)16(15)9-20)17-12-26(7-5-2)24-13(17)3/h4,8,10-12H,1,5-7H2,2-3H3,(H2,21,23)
• InChIKey: CDHSAMSGGNIQLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.065681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6547697
• LogD (pH = 7.4): 2.6551676
• Log P: 2.6551726
• 摩尔折射率: 125.3706 cm^3
• 极化性: 40.454094 Å^3
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.79
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 6