N-(4-methylphenyl)-N-{[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}methanesulfonamide

• ChemBase编号: 560027
• 分子式: C15H19N5O2S2
• 平均质量: 365.47366
• 单一同位素质量: 365.09801687
• SMILES: n12c(sc(n2)CN(S(=O)(=O)C)c2ccc(cc2)C)nnc1C(C)C
• Canonical SMILES: Cc1ccc(cc1)N(S(=O)(=O)C)Cc1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C15H19N5O2S2/c1-10(2)14-16-17-15-20(14)18-13(23-15)9-19(24(4,21)22)12-7-5-11(3)6-8-12/h5-8,10H,9H2,1-4H3
• InChIKey: HWBIHVVCDXXXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-N-{[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}methanesulfonamide
• IUPAC传统名: N-({3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-N-(4-methylphenyl)methanesulfonamide
• 别名: N-[(3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-N-(4-methylphenyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0967064
• LogD (pH = 7.4): 2.0967085
• Log P: 2.0967085
• 摩尔折射率: 116.0281 cm^3
• 极化性: 36.101242 Å^3
• 极化表面积: 80.46 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.05
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4