3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

• ChemBase编号: 816983
• 分子式: C15H19N7OS2
• 平均质量: 377.48766
• 单一同位素质量: 377.10925026
• SMILES: c12c(NC(=O)NCCSc3n(c(nn3)C)CC)c(ccc1nsn2)C
• Canonical SMILES: CCn1c(SCCNC(=O)Nc2c(C)ccc3c2nsn3)nnc1C
• InChI: InChI=1S/C15H19N7OS2/c1-4-22-10(3)18-19-15(22)24-8-7-16-14(23)17-12-9(2)5-6-11-13(12)21-25-20-11/h5-6H,4,7-8H2,1-3H3,(H2,16,17,23)
• InChIKey: YVZPXSIIQZRICJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.538024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2368138
• LogD (pH = 7.4): 2.237231
• Log P: 2.2372668
• 摩尔折射率: 103.7994 cm^3
• 极化性: 38.416573 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.2
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6