5-(5-chlorothiophen-2-yl)-1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 861833
• 分子式: C15H17ClN6S
• 平均质量: 348.85368
• 单一同位素质量: 348.09239325
• SMILES: c1(n(nc(n1)Cn1ncnc1)C1CCCCC1)c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)c1nc(nn1C1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C15H17ClN6S/c16-13-7-6-12(23-13)15-19-14(8-21-10-17-9-18-21)20-22(15)11-4-2-1-3-5-11/h6-7,9-11H,1-5,8H2
• InChIKey: HDFWCAPQEBVLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chlorothiophen-2-yl)-1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(5-chlorothiophen-2-yl)-1-cyclohexyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 5-(5-chloro-2-thienyl)-1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4091482
• LogD (pH = 7.4): 3.4093618
• Log P: 3.4093645
• 摩尔折射率: 123.3067 cm^3
• 极化性: 34.693577 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.65
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4