3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 446437
• 分子式: C15H18N8O2S
• 平均质量: 374.42082
• 单一同位素质量: 374.12734286
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCc2nnc(s2)CC)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCc2nnc(s2)CC)cc(c1)n1nnnc1C
• InChI: InChI=1S/C15H18N8O2S/c1-4-13-19-20-14(26-13)8-16-15(24)17-10-5-11(7-12(6-10)25-3)23-9(2)18-21-22-23/h5-7H,4,8H2,1-3H3,(H2,16,17,24)
• InChIKey: SXSGTYLMRZJPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.915585
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5001886
• LogD (pH = 7.4): 0.5001895
• Log P: 0.50019073
• 摩尔折射率: 100.6716 cm^3
• 极化性: 36.182735 Å^3
• 极化表面积: 119.74 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: 0.99
• LOG S: -2.77
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 6