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

• ChemBase编号: 818323
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: n1nc2c(n1CCC)ccc(c1nc(c(c(c3cn(nc3)C)c1)C#N)N)c2
• Canonical SMILES: CCCn1nnc2c1ccc(c2)c1nc(N)c(c(c1)c1cnn(c1)C)C#N
• InChI: InChI=1S/C19H18N8/c1-3-6-27-18-5-4-12(7-17(18)24-25-27)16-8-14(13-10-22-26(2)11-13)15(9-20)19(21)23-16/h4-5,7-8,10-11H,3,6H2,1-2H3,(H2,21,23)
• InChIKey: MJACUQALCXQXDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.173933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8161135
• LogD (pH = 7.4): 2.8164012
• Log P: 2.816405
• 摩尔折射率: 125.9291 cm^3
• 极化性: 41.814957 Å^3
• 极化表面积: 111.23 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.73
• 极化表面积: 111.23 Å^2
• 可自由旋转的化学键: 4