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

• ChemBase编号: 516729
• 分子式: C18H16N8
• 平均质量: 344.37324
• 单一同位素质量: 344.14979255
• SMILES: n1nc2c(n1CCC)ccc(c1nc(c(c(c3nc[nH]c3)c1)C#N)N)c2
• Canonical SMILES: CCCn1nnc2c1ccc(c2)c1nc(N)c(c(c1)c1c[nH]cn1)C#N
• InChI: InChI=1S/C18H16N8/c1-2-5-26-17-4-3-11(6-15(17)24-25-26)14-7-12(16-9-21-10-22-16)13(8-19)18(20)23-14/h3-4,6-7,9-10H,2,5H2,1H3,(H2,20,23)(H,21,22)
• InChIKey: QRGZTMVKJWSJGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.117004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.218796
• LogD (pH = 7.4): 2.6447039
• Log P: 2.6559253
• 摩尔折射率: 109.6085 cm^3
• 极化性: 40.06092 Å^3
• 极化表面积: 122.09 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: 2
• Log P: 3.53
• LOG S: -4.99
• 极化表面积: 122.09 Å^2
• 可自由旋转的化学键: 4