3-{[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 840610
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(nc(n(n1)CCCC)CC1CS(=O)(=O)CC1)C1(CC1)c1ccccc1
• Canonical SMILES: CCCCn1nc(nc1CC1CCS(=O)(=O)C1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c1-2-3-12-23-18(14-16-9-13-26(24,25)15-16)21-19(22-23)20(10-11-20)17-7-5-4-6-8-17/h4-8,16H,2-3,9-15H2,1H3
• InChIKey: AIDWHMSNBBBUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-butyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 1-butyl-5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-(1-phenylcyclopropyl)-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): 3.271951
• LogD (pH = 7.4): 3.2719862
• Log P: 3.2719867
• 摩尔折射率: 125.5661 cm^3
• 极化性: 40.498997 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 7