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

• ChemBase编号: 629327
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1(nc(nc1CC1CS(=O)(=O)CC1)C1CC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1CC1CCS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C18H23N3O2S/c1-12-3-6-16(9-13(12)2)21-17(19-18(20-21)15-4-5-15)10-14-7-8-24(22,23)11-14/h3,6,9,14-15H,4-5,7-8,10-11H2,1-2H3
• InChIKey: QFNRAFRARZRBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-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): 2.912859
• LogD (pH = 7.4): 2.9128823
• Log P: 2.9128826
• 摩尔折射率: 96.1428 cm^3
• 极化性: 37.416145 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.38
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4