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

• ChemBase编号: 655596
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: S1(=O)(=O)CC(N(CCc2nc(n[nH]2)Cc2ccccc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H22N4O2S/c1-20(14-8-10-23(21,22)12-14)9-7-15-17-16(19-18-15)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,17,18,19)
• InChIKey: AGACLLGRGSUQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(5-benzyl-2H-1,2,4-triazol-3-yl)ethyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 9.8090105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.052496534
• LogD (pH = 7.4): 1.0379962
• Log P: 1.0908532
• 摩尔折射率: 91.3859 cm^3
• 极化性: 35.40168 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -0.85
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6