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

• ChemBase编号: 268234
• 分子式: C13H22Cl2N4
• 平均质量: 305.24658
• 单一同位素质量: 304.12215208
• SMILES: n12c(nnc1cccc2)CNC(C(CC)C)C.Cl.Cl
• Canonical SMILES: CCC(C(NCc1nnc2n1cccc2)C)C.Cl.Cl
• InChI: InChI=1S/C13H20N4.2ClH/c1-4-10(2)11(3)14-9-13-16-15-12-7-5-6-8-17(12)13;;/h5-8,10-11,14H,4,9H2,1-3H3;2*1H
• InChIKey: ACNFZCPHRKTWTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16547744
• PubChem SID: 164324144
• PubChem CID: 47003258

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2388123
• LogD (pH = 7.4): 0.44693524
• Log P: 1.5360599
• 摩尔折射率: 71.4916 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%