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

• ChemBase编号: 268208
• 分子式: C13H22Cl2N4
• 平均质量: 305.24658
• 单一同位素质量: 304.12215208
• SMILES: n12c(nnc1cccc2)C(NCC(CC)C)C.Cl.Cl
• Canonical SMILES: CCC(CNC(c1nnc2n1cccc2)C)C.Cl.Cl
• InChI: InChI=1S/C13H20N4.2ClH/c1-4-10(2)9-14-11(3)13-16-15-12-7-5-6-8-17(12)13;;/h5-8,10-11,14H,4,9H2,1-3H3;2*1H
• InChIKey: ZJHUDWULZJZPMS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16547741
• PubChem SID: 164324118
• PubChem CID: 47003252

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.089915
• LogD (pH = 7.4): 0.59454864
• Log P: 1.6882491
• 摩尔折射率: 71.5667 cm^3
• 极化性: 26.824688 Å^3
• 极化表面积: 42.22 Å^2

分子性质

理化性质

• 疏水性(logP): 1.973

产品相关信息

• 纯度: 95%