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

• ChemBase编号: 268045
• 分子式: C13H21ClN4
• 平均质量: 268.78564
• 单一同位素质量: 268.14547437
• SMILES: c1(n2c(nn1)cccc2)C(NC(CC)CC)C.Cl
• Canonical SMILES: CCC(NC(c1nnc2n1cccc2)C)CC.Cl
• InChI: InChI=1S/C13H20N4.ClH/c1-4-11(5-2)14-10(3)13-16-15-12-8-6-7-9-17(12)13;/h6-11,14H,4-5H2,1-3H3;1H
• InChIKey: JZPGERMPHLHSFE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17167120
• PubChem SID: 164323955
• PubChem CID: 50988198

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9932294
• LogD (pH = 7.4): 0.6771613
• Log P: 1.817805
• 摩尔折射率: 71.4369 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: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.883

产品相关信息

• 纯度: 95%