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

• ChemBase编号: 433217
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1CS(=O)(=O)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1C1CCS(=O)(=O)C1)Cn1cncn1
• InChI: InChI=1S/C17H20N6O2S/c1-13-2-4-14(5-3-13)8-23-17(15-6-7-26(24,25)10-15)20-16(21-23)9-22-12-18-11-19-22/h2-5,11-12,15H,6-10H2,1H3
• InChIKey: WHRABGJKQAPMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methylphenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl}-1λ^6-thiolane-1,1-dione
• 别名: 5-(1,1-dioxidotetrahydro-3-thienyl)-1-(4-methylbenzyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9244433
• LogD (pH = 7.4): 0.9246686
• Log P: 0.9246715
• 摩尔折射率: 121.781 cm^3
• 极化性: 37.517105 Å^3
• 极化表面积: 95.56 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: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: -3.08
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 5