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

• ChemBase编号: 488647
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: n1nc2c(n1CCC)ccc(c1nc(c(c(c1)c1cnccc1)C#N)N)c2
• Canonical SMILES: CCCn1nnc2c1ccc(c2)c1nc(N)c(c(c1)c1cccnc1)C#N
• InChI: InChI=1S/C20H17N7/c1-2-8-27-19-6-5-13(9-18(19)25-26-27)17-10-15(14-4-3-7-23-12-14)16(11-21)20(22)24-17/h3-7,9-10,12H,2,8H2,1H3,(H2,22,24)
• InChIKey: ANAWYCROKVQOIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.225977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.126866
• LogD (pH = 7.4): 3.170283
• Log P: 3.1708724
• 摩尔折射率: 114.8688 cm^3
• 极化性: 42.386227 Å^3
• 极化表面积: 106.3 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: 3.67
• LOG S: -5.19
• 极化表面积: 106.3 Å^2
• 可自由旋转的化学键: 4