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

• ChemBase编号: 268145
• 分子式: C12H17ClN4
• 平均质量: 252.74318
• 单一同位素质量: 252.11417424
• SMILES: n12c(nnc1cccc2)CNC(C1CC1)C.Cl
• Canonical SMILES: CC(C1CC1)NCc1nnc2n1cccc2.Cl
• InChI: InChI=1S/C12H16N4.ClH/c1-9(10-5-6-10)13-8-12-15-14-11-4-2-3-7-16(11)12;/h2-4,7,9-10,13H,5-6,8H2,1H3;1H
• InChIKey: QTSUJMBFEMHWAB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16622057
• PubChem SID: 164324055
• PubChem CID: 47003232

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0469127
• LogD (pH = 7.4): -0.33140767
• Log P: 0.62776536
• 摩尔折射率: 65.0884 cm^3
• 极化性: 24.249588 Å^3
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.96

产品相关信息

• 纯度: 95%