1-(3-methanesulfonamido-4-methoxyphenyl)-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 667771
• 分子式: C13H18N6O4S2
• 平均质量: 386.44982
• 单一同位素质量: 386.08309509
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCSc2ncn[nH]2)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C13H18N6O4S2/c1-23-11-4-3-9(7-10(11)19-25(2,21)22)17-12(20)14-5-6-24-13-15-8-16-18-13/h3-4,7-8,19H,5-6H2,1-2H3,(H2,14,17,20)(H,15,16,18)
• InChIKey: RPJSNEWOVPQVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]urea
• 别名: N-{2-methoxy-5-[({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.1476345
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.22037917
• LogD (pH = 7.4): -0.71661747
• Log P: -0.21127842
• 摩尔折射率: 97.0267 cm^3
• 极化性: 36.604115 Å^3
• 极化表面积: 138.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 0.41
• LOG S: -2.37
• 极化表面积: 138.1 Å^2
• 可自由旋转的化学键: 7