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

• ChemBase编号: 268015
• 分子式: C13H22Cl2N4
• 平均质量: 305.24658
• 单一同位素质量: 304.12215208
• SMILES: n12c(nnc1cccc2)CNC(CC(C)C)C.Cl.Cl
• Canonical SMILES: CC(CC(NCc1nnc2n1cccc2)C)C.Cl.Cl
• InChI: InChI=1S/C13H20N4.2ClH/c1-10(2)8-11(3)14-9-13-16-15-12-6-4-5-7-17(12)13;;/h4-7,10-11,14H,8-9H2,1-3H3;2*1H
• InChIKey: CKNRSHPADHPPMR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16547704
• PubChem SID: 164323925
• PubChem CID: 47003196

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2261868
• LogD (pH = 7.4): 0.48716563
• Log P: 1.4581062
• 摩尔折射率: 71.5686 cm^3
• 极化性: 26.82494 Å^3
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.973

产品相关信息

• 纯度: 95%