3-[3-phenyl-5-(1,2,5-trimethyl-1H-pyrrol-3-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 845516
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c2n(nc(n2)c2ccccc2)C2CS(=O)(=O)CC2)c(n(c(c1)C)C)C
• Canonical SMILES: Cn1c(C)cc(c1C)c1nc(nn1C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-13-11-17(14(2)22(13)3)19-20-18(15-7-5-4-6-8-15)21-23(19)16-9-10-26(24,25)12-16/h4-8,11,16H,9-10,12H2,1-3H3
• InChIKey: ZWPLMLDRKVDHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-phenyl-5-(1,2,5-trimethyl-1H-pyrrol-3-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-phenyl-5-(1,2,5-trimethylpyrrol-3-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-phenyl-5-(1,2,5-trimethyl-1H-pyrrol-3-yl)-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): 2.4983888
• LogD (pH = 7.4): 2.4983962
• Log P: 2.4983962
• 摩尔折射率: 135.1541 cm^3
• 极化性: 40.600845 Å^3
• 极化表面积: 69.78 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: 2.82
• LOG S: -4.31
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 3