1-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea

• ChemBase编号: 491594
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1ccc2c(c1)nnn2C)C
• InChI: InChI=1S/C14H21N5O3S/c1-10(2)9-23(21,22)7-6-15-14(20)16-11-4-5-13-12(8-11)17-18-19(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,15,16,20)
• InChIKey: FJNVAHHSOCVMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• IUPAC传统名: 1-(1-methyl-1,2,3-benzotriazol-5-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• 别名: N-[2-(isobutylsulfonyl)ethyl]-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.980439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6289802
• LogD (pH = 7.4): 0.6289829
• Log P: 0.62898403
• 摩尔折射率: 99.4391 cm^3
• 极化性: 34.958115 Å^3
• 极化表面积: 105.98 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: 2
• Log P: 0.49
• LOG S: -2.09
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6