1-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 514361
• 分子式: C14H18N8OS
• 平均质量: 346.41072
• 单一同位素质量: 346.13242824
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1c(c(c2c(c1)[nH]cn2)C)C
• Canonical SMILES: O=C(Nc1cc2[nH]cnc2c(c1C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C14H18N8OS/c1-8-9(2)12-11(16-7-17-12)6-10(8)18-13(23)15-4-5-24-14-19-20-21-22(14)3/h6-7H,4-5H2,1-3H3,(H,16,17)(H2,15,18,23)
• InChIKey: CDHMTUSEYQEOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-(4,5-dimethyl-1H-benzimidazol-6-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.655013
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8936647
• LogD (pH = 7.4): 1.5899177
• Log P: 1.6481562
• 摩尔折射率: 107.4883 cm^3
• 极化性: 35.548683 Å^3
• 极化表面积: 113.41 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: 3
• Log P: 1.54
• LOG S: -3.04
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5