1-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-[2-(4-methylbenzenesulfonyl)ethyl]urea

• ChemBase编号: 506653
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(nnn(c1)C)NC(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)Nc1nnn(c1)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H21N5O3S/c1-4-20(15(21)16-14-11-19(3)18-17-14)9-10-24(22,23)13-7-5-12(2)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H,16,21)
• InChIKey: ZQFKXTSPNJVFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-[2-(4-methylbenzenesulfonyl)ethyl]urea
• IUPAC传统名: 1-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-1-[2-(4-methylbenzenesulfonyl)ethyl]urea
• 别名: N-ethyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.871215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6306506
• LogD (pH = 7.4): 1.6305131
• Log P: 1.6306525
• 摩尔折射率: 104.3508 cm^3
• 极化性: 35.133583 Å^3
• 极化表面积: 97.19 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: 1
• Log P: 0.19
• LOG S: -3.23
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6