N-{[1-(2,3-dihydro-1H-inden-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}methanesulfonamide

• ChemBase编号: 362573
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(nc(nc1CNS(=O)(=O)C)c1ccncc1)c1c2c(ccc1)CCC2
• Canonical SMILES: CS(=O)(=O)NCc1nc(nn1c1cccc2c1CCC2)c1ccncc1
• InChI: InChI=1S/C18H19N5O2S/c1-26(24,25)20-12-17-21-18(14-8-10-19-11-9-14)22-23(17)16-7-3-5-13-4-2-6-15(13)16/h3,5,7-11,20H,2,4,6,12H2,1H3
• InChIKey: GYQVBLWKXNCUMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.17783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.199242
• LogD (pH = 7.4): 2.19966
• Log P: 2.2003353
• 摩尔折射率: 110.5744 cm^3
• 极化性: 39.530807 Å^3
• 极化表面积: 89.77 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: 1
• Log P: 2.85
• LOG S: -4.33
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4