3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methyl-1,3-benzothiazol-6-yl)urea

• ChemBase编号: 385933
• 分子式: C16H20N6OS2
• 平均质量: 376.4996
• 单一同位素质量: 376.11400129
• SMILES: n1(c(nnc1C)SCCNC(=O)Nc1cc2sc(nc2cc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Nc2ccc3c(c2)sc(n3)C)nnc1C
• InChI: InChI=1S/C16H20N6OS2/c1-4-22-10(2)20-21-16(22)24-8-7-17-15(23)19-12-5-6-13-14(9-12)25-11(3)18-13/h5-6,9H,4,7-8H2,1-3H3,(H2,17,19,23)
• InChIKey: QXYNYYXGLVEWDR-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-(2-methyl-1,3-benzothiazol-6-yl)urea
• IUPAC传统名: 3-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methyl-1,3-benzothiazol-6-yl)urea
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-N'-(2-methyl-1,3-benzothiazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.146461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8418168
• LogD (pH = 7.4): 1.843485
• Log P: 1.843507
• 摩尔折射率: 103.7872 cm^3
• 极化性: 39.216305 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6