3-{[1-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 834771
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: S1(=O)(=O)C=CC(Cc2nc(nn2CCCC)Cc2sccc2)C1
• Canonical SMILES: CCCCn1nc(nc1CC1C=CS(=O)(=O)C1)Cc1cccs1
• InChI: InChI=1S/C16H21N3O2S2/c1-2-3-7-19-16(10-13-6-9-23(20,21)12-13)17-15(18-19)11-14-5-4-8-22-14/h4-6,8-9,13H,2-3,7,10-12H2,1H3
• InChIKey: PHODBXACRRPQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[2-butyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-butyl-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.553845
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.647924
• LogD (pH = 7.4): 2.6479712
• Log P: 2.6479719
• 摩尔折射率: 104.7088 cm^3
• 极化性: 35.99257 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: 2.09
• LOG S: -3.55
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 7