1-(5-methanesulfonamido-2-methylphenyl)-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase编号: 402526
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: n12c(nnc1CCC2)CNC(=O)Nc1cc(NS(=O)(=O)C)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H20N6O3S/c1-10-5-6-11(20-25(2,23)24)8-12(10)17-15(22)16-9-14-19-18-13-4-3-7-21(13)14/h5-6,8,20H,3-4,7,9H2,1-2H3,(H2,16,17,22)
• InChIKey: HKOVXNJMXLJIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonamido-2-methylphenyl)-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC传统名: 1-(5-methanesulfonamido-2-methylphenyl)-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• 别名: N-[3-({[(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amino]carbonyl}amino)-4-methylphenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.026563
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7202761
• LogD (pH = 7.4): -0.72080374
• Log P: -0.7198911
• 摩尔折射率: 95.5621 cm^3
• 极化性: 35.52878 Å^3
• 极化表面积: 118.01 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: 3
• Log P: 0.29
• LOG S: -3.42
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 4