(3-methylbutan-2-yl)(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride

• ChemBase编号: 268210
• 分子式: C13H22Cl2N4
• 平均质量: 305.24658
• 单一同位素质量: 304.12215208
• SMILES: c1(n2c(nn1)cccc2)C(NC(C(C)C)C)C.Cl.Cl
• Canonical SMILES: CC(C(NC(c1nnc2n1cccc2)C)C)C.Cl.Cl
• InChI: InChI=1S/C13H20N4.2ClH/c1-9(2)10(3)14-11(4)13-16-15-12-7-5-6-8-17(12)13;;/h5-11,14H,1-4H3;2*1H
• InChIKey: ZEHBBKCJMXHNOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-methylbutan-2-yl)(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride
• IUPAC传统名: (3-methylbutan-2-yl)(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride
• 别名: (3-methylbutan-2-yl)(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride

登记号

• MDL号: MFCD16547742
• PubChem SID: 164324120
• PubChem CID: 47003254

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1509767
• LogD (pH = 7.4): 0.51932216
• Log P: 1.6602554
• 摩尔折射率: 71.3845 cm^3
• 极化性: 26.824688 Å^3
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.753

产品相关信息

• 纯度: 95%