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

• ChemBase编号: 863517
• 分子式: C15H18N8O2S
• 平均质量: 374.42082
• 单一同位素质量: 374.12734286
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(c2nnc(o2)C)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnc(o1)C)NCCSc1nnnn1C
• InChI: InChI=1S/C15H18N8O2S/c1-9-4-5-11(13-19-18-10(2)25-13)8-12(9)17-14(24)16-6-7-26-15-20-21-22-23(15)3/h4-5,8H,6-7H2,1-3H3,(H2,16,17,24)
• InChIKey: UUKMSNREYWHBRT-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-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC传统名: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• 别名: N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.403654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9777511
• LogD (pH = 7.4): 0.9777509
• Log P: 0.9777513
• 摩尔折射率: 124.0045 cm^3
• 极化性: 36.686947 Å^3
• 极化表面积: 123.65 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: 7
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.45
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 6