3-[5-(5-chlorothiophen-2-yl)-3-cyclopentyl-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 865067
• 分子式: C15H18ClN3O2S2
• 平均质量: 371.90532
• 单一同位素质量: 371.05289651
• SMILES: c1(n(nc(n1)C1CCCC1)C1CS(=O)(=O)CC1)c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)c1nc(nn1C1CCS(=O)(=O)C1)C1CCCC1
• InChI: InChI=1S/C15H18ClN3O2S2/c16-13-6-5-12(22-13)15-17-14(10-3-1-2-4-10)18-19(15)11-7-8-23(20,21)9-11/h5-6,10-11H,1-4,7-9H2
• InChIKey: OGXNXBKCHZGASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-chlorothiophen-2-yl)-3-cyclopentyl-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(5-chlorothiophen-2-yl)-3-cyclopentyl-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 5-(5-chloro-2-thienyl)-3-cyclopentyl-1-(1,1-dioxidotetrahydro-3-thienyl)-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): 2.8434813
• LogD (pH = 7.4): 2.8434916
• Log P: 2.8434916
• 摩尔折射率: 111.8683 cm^3
• 极化性: 36.41196 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.18
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3