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

• ChemBase编号: 268212
• 分子式: C13H22Cl2N4
• 平均质量: 305.24658
• 单一同位素质量: 304.12215208
• SMILES: n12c(nnc1cccc2)CNCC(CCC)C.Cl.Cl
• Canonical SMILES: CCCC(CNCc1nnc2n1cccc2)C.Cl.Cl
• InChI: InChI=1S/C13H20N4.2ClH/c1-3-6-11(2)9-14-10-13-16-15-12-7-4-5-8-17(12)13;;/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3;2*1H
• InChIKey: GJAKHRPRAGUAJW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16547743
• PubChem SID: 164324122
• PubChem CID: 47003255

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1553746
• LogD (pH = 7.4): 0.54891825
• Log P: 1.5640535
• 摩尔折射率: 71.6738 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: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.193

产品相关信息

• 纯度: 95%