1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(3-methylthiophen-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 756125
• 分子式: C13H14N4S2
• 平均质量: 290.40706
• 单一同位素质量: 290.06598847
• SMILES: c1(nnn(c1)C(c1nc(sc1)C)C)c1c(ccs1)C
• Canonical SMILES: Cc1scc(n1)C(n1nnc(c1)c1sccc1C)C
• InChI: InChI=1S/C13H14N4S2/c1-8-4-5-18-13(8)11-6-17(16-15-11)9(2)12-7-19-10(3)14-12/h4-7,9H,1-3H3
• InChIKey: NIFZIVKGQQTHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(3-methylthiophen-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(3-methylthiophen-2-yl)-1,2,3-triazole
• 别名: 1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(3-methyl-2-thienyl)-1H-1,2,3-triazole

理论计算性质

Provided by Chembridge

• Log P: 2.67
• LOG S: -3.6
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 88.2471 cm^3
• 极化性: 30.368134 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.499638
• LogD (pH = 7.4): 3.5004318
• Log P: 3.500442