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

• ChemBase编号: 267873
• 分子式: C13H21ClN4
• 平均质量: 268.78564
• 单一同位素质量: 268.14547437
• SMILES: n12c(nnc1cccc2)CNC(C(C)C)CC.Cl
• Canonical SMILES: CCC(C(C)C)NCc1nnc2n1cccc2.Cl
• InChI: InChI=1S/C13H20N4.ClH/c1-4-11(10(2)3)14-9-13-16-15-12-7-5-6-8-17(12)13;/h5-8,10-11,14H,4,9H2,1-3H3;1H
• InChIKey: HRZFRFHQLTVPSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17167119
• PubChem SID: 164323783
• PubChem CID: 50988206

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2428805
• LogD (pH = 7.4): 0.40357912
• Log P: 1.6140137
• 摩尔折射率: 71.4146 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%