N-{2-[3-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 562498
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(nc(nc1CCN(S(=O)(=O)C)C)C1CC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CN(S(=O)(=O)C)CCc1nc(nn1C1Cc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C18H24N4O2S/c1-21(25(2,23)24)10-9-17-19-18(13-7-8-13)20-22(17)16-11-14-5-3-4-6-15(14)12-16/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: UGOBCWCYUVDVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[5-cyclopropyl-2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[3-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.22402
• LogD (pH = 7.4): 2.22407
• Log P: 2.2240708
• 摩尔折射率: 108.9478 cm^3
• 极化性: 37.81704 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.41
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5