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

• ChemBase编号: 686023
• 分子式: C15H20N8OS
• 平均质量: 360.4373
• 单一同位素质量: 360.1480783
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc2ncn(c2cc1)CCC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H20N8OS/c1-3-7-23-10-17-12-9-11(4-5-13(12)23)18-14(24)16-6-8-25-15-19-20-21-22(15)2/h4-5,9-10H,3,6-8H2,1-2H3,(H2,16,18,24)
• InChIKey: ZRWFGWQGQGPWGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.028539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4447421
• LogD (pH = 7.4): 1.7187799
• Log P: 1.7243198
• 摩尔折射率: 111.5752 cm^3
• 极化性: 37.458 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7