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

• ChemBase编号: 584646
• 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)c1ccncc1)C#N)N)c2
• Canonical SMILES: CCCn1nnc2c1ccc(c2)c1nc(N)c(c(c1)c1ccncc1)C#N
• InChI: InChI=1S/C20H17N7/c1-2-9-27-19-4-3-14(10-18(19)25-26-27)17-11-15(13-5-7-23-8-6-13)16(12-21)20(22)24-17/h3-8,10-11H,2,9H2,1H3,(H2,22,24)
• InChIKey: QQFWZTSGYVSXKT-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-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-propyl-1,2,3-benzotriazol-5-yl)-4-(pyridin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-propyl-1H-1,2,3-benzotriazol-5-yl)-4,4'-bipyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.269197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1319952
• LogD (pH = 7.4): 3.170356
• Log P: 3.1708724
• 摩尔折射率: 114.8688 cm^3
• 极化性: 42.384018 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: 3.58
• LOG S: -5.11
• 极化表面积: 106.3 Å^2
• 可自由旋转的化学键: 4