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

• ChemBase编号: 764597
• 分子式: C15H18N8OS
• 平均质量: 358.42142
• 单一同位素质量: 358.13242824
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NCCc2nnc(s2)C)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnn(n1)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H18N8OS/c1-9-4-5-11(14-20-22-23(3)21-14)8-12(9)17-15(24)16-7-6-13-19-18-10(2)25-13/h4-5,8H,6-7H2,1-3H3,(H2,16,17,24)
• InChIKey: LKDUBPKTYGEILS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.413156
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8032227
• LogD (pH = 7.4): 1.8032253
• Log P: 1.8032258
• 摩尔折射率: 120.5247 cm^3
• 极化性: 35.38579 Å^3
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 5