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

• ChemBase编号: 527555
• 分子式: C15H18N8OS
• 平均质量: 358.42142
• 单一同位素质量: 358.13242824
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)NCc2nnc(s2)CC)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C15H18N8OS/c1-3-12-18-19-13(25-12)9-16-15(24)17-11-7-5-6-10(8-11)14-20-22-23(4-2)21-14/h5-8H,3-4,9H2,1-2H3,(H2,16,17,24)
• InChIKey: NDTKLAOWBQNIKP-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-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC传统名: 1-[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
• 别名: N-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]-N'-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.19555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1113906
• LogD (pH = 7.4): 2.1113918
• Log P: 2.1113925
• 摩尔折射率: 120.1596 cm^3
• 极化性: 35.46084 Å^3
• 极化表面积: 110.51 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: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.23
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 6