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

• ChemBase编号: 268211
• 分子式: C13H20Cl2N4
• 平均质量: 303.2307
• 单一同位素质量: 302.10650202
• SMILES: c1(n2c(nn1)cccc2)C(NC(C1CC1)C)C.Cl.Cl
• Canonical SMILES: CC(C1CC1)NC(c1nnc2n1cccc2)C.Cl.Cl
• InChI: InChI=1S/C13H18N4.2ClH/c1-9(11-6-7-11)14-10(2)13-16-15-12-5-3-4-8-17(12)13;;/h3-5,8-11,14H,6-7H2,1-2H3;2*1H
• InChIKey: UFGSNIMOOUHWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17167122
• PubChem SID: 164324121
• PubChem CID: 50988311

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5415217
• LogD (pH = 7.4): 0.15715685
• Log P: 1.1965296
• 摩尔折射率: 69.5823 cm^3
• 极化性: 26.092323 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): 1.269

产品相关信息

• 纯度: 95%