3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea

• ChemBase编号: 460702
• 分子式: C13H16N8OS
• 平均质量: 332.38414
• 单一同位素质量: 332.11677817
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nnn2C)NCCSc1nncn1C
• InChI: InChI=1S/C13H16N8OS/c1-20-8-15-18-13(20)23-6-5-14-12(22)16-9-3-4-11-10(7-9)17-19-21(11)2/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,22)
• InChIKey: IHMAKRPXRRMRLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 3-(1-methyl-1,2,3-benzotriazol-5-yl)-1-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea
• 别名: N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-N'-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.982695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5519174
• LogD (pH = 7.4): 0.5520533
• Log P: 0.55205613
• 摩尔折射率: 102.3026 cm^3
• 极化性: 33.780815 Å^3
• 极化表面积: 102.55 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: 0.46
• LOG S: -2.02
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5