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

• ChemBase编号: 603443
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1cc2[nH]c(nc2cc1)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H19N7OS/c1-3-13-19-11-5-4-10(8-12(11)20-13)18-14(23)16-6-7-24-15-17-9(2)21-22-15/h4-5,8H,3,6-7H2,1-2H3,(H,19,20)(H2,16,18,23)(H,17,21,22)
• InChIKey: PKYNLBZYGNYHRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.36069
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7801111
• LogD (pH = 7.4): 2.436625
• Log P: 2.5076966
• 摩尔折射率: 96.4828 cm^3
• 极化性: 36.4619 Å^3
• 极化表面积: 111.38 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: 4
• 质子供体: 4
• Log P: 1.64
• LOG S: -3.12
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 6