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

• ChemBase编号: 850253
• 分子式: C13H15N7OS2
• 平均质量: 349.4345
• 单一同位素质量: 349.07795014
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(s2)C)NCCSc1nnnn1C
• InChI: InChI=1S/C13H15N7OS2/c1-8-15-10-7-9(3-4-11(10)23-8)16-12(21)14-5-6-22-13-17-18-19-20(13)2/h3-4,7H,5-6H2,1-2H3,(H2,14,16,21)
• InChIKey: KBBLUXDEGSKZDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5972809
• LogD (pH = 7.4): 1.5983316
• Log P: 1.5983459
• 摩尔折射率: 104.0068 cm^3
• 极化性: 34.78284 Å^3
• 极化表面积: 97.62 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: 1.64
• LOG S: -3.15
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5