3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase编号: 385996
• 分子式: C13H18N6O3S
• 平均质量: 338.38542
• 单一同位素质量: 338.11610947
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1ccc(n2ncnc2)cc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC(=O)Nc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C13H18N6O3S/c1-18(23(2,21)22)8-7-15-13(20)17-11-3-5-12(6-4-11)19-10-14-9-16-19/h3-6,9-10H,7-8H2,1-2H3,(H2,15,17,20)
• InChIKey: YATWOMSEOIFYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-methyl-N-{2-[({[4-(1H-1,2,4-triazol-1-yl)phenyl]amino}carbonyl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.671421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7591346
• LogD (pH = 7.4): -0.75903803
• Log P: -0.7590367
• 摩尔折射率: 87.9215 cm^3
• 极化性: 33.44613 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.1
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5