1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase编号: 592943
• 分子式: C15H22N6O4S
• 平均质量: 382.43798
• 单一同位素质量: 382.14232421
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2n[nH]c(c2)COC)ccc1)N(C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22N6O4S/c1-21(2)26(23,24)20-12-6-4-5-11(7-12)17-15(22)16-9-13-8-14(10-25-3)19-18-13/h4-8,20H,9-10H2,1-3H3,(H,18,19)(H2,16,17,22)
• InChIKey: LHTUEJUHALQYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.691844
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.6286114
• LogD (pH = 7.4): -0.6287682
• Log P: -0.6285695
• 摩尔折射率: 98.9681 cm^3
• 极化性: 37.725563 Å^3
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.36
• LOG S: -2.99
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 6