[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl][1-(methylsulfanyl)propan-2-yl]amine

• ChemBase编号: 702900
• 分子式: C11H22N4S
• 平均质量: 242.38418
• 单一同位素质量: 242.15651772
• SMILES: n1c(n(nc1C)CCCNC(CSC)C)C
• Canonical SMILES: CSCC(NCCCn1nc(nc1C)C)C
• InChI: InChI=1S/C11H22N4S/c1-9(8-16-4)12-6-5-7-15-11(3)13-10(2)14-15/h9,12H,5-8H2,1-4H3
• InChIKey: XHRPXYJPXOKNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl][1-(methylsulfanyl)propan-2-yl]amine
• IUPAC传统名: [3-(dimethyl-1,2,4-triazol-1-yl)propyl][1-(methylsulfanyl)propan-2-yl]amine
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-[1-methyl-2-(methylthio)ethyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1307642
• LogD (pH = 7.4): -1.4143604
• Log P: 1.215369
• 摩尔折射率: 82.3351 cm^3
• 极化性: 27.174086 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.15
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7