4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1-[2-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 414369
• 分子式: C15H17N5S2
• 平均质量: 331.45898
• 单一同位素质量: 331.09253757
• SMILES: c1(c2sc(nc2)N2CCCC2)nnn(c1)CCc1sccc1
• Canonical SMILES: C1CCN(C1)c1ncc(s1)c1nnn(c1)CCc1cccs1
• InChI: InChI=1S/C15H17N5S2/c1-2-7-19(6-1)15-16-10-14(22-15)13-11-20(18-17-13)8-5-12-4-3-9-21-12/h3-4,9-11H,1-2,5-8H2
• InChIKey: AADYGALJZYPTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1-[2-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1-[2-(thiophen-2-yl)ethyl]-1,2,3-triazole
• 别名: 4-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-[2-(2-thienyl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8327847
• LogD (pH = 7.4): 3.83291
• Log P: 3.8329117
• 摩尔折射率: 100.8859 cm^3
• 极化性: 34.554214 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.12
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5