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

• ChemBase编号: 268143
• 分子式: C12H19ClN4
• 平均质量: 254.75906
• 单一同位素质量: 254.12982431
• SMILES: n12c(nnc1cccc2)CNC(C(C)C)C.Cl
• Canonical SMILES: CC(C(NCc1nnc2n1cccc2)C)C.Cl
• InChI: InChI=1S/C12H18N4.ClH/c1-9(2)10(3)13-8-12-15-14-11-6-4-5-7-16(11)12;/h4-7,9-10,13H,8H2,1-3H3;1H
• InChIKey: KMCYNPQLAPHKET-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16622056
• PubChem SID: 164324053
• PubChem CID: 47003231

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.661409
• LogD (pH = 7.4): 0.03235976
• Log P: 1.0914912
• 摩尔折射率: 66.8906 cm^3
• 极化性: 24.98101 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): 1.444

产品相关信息

• 纯度: 95%