1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 423584
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c(nnc1)CNC(=O)Nc1cc2scnc2cc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)scn2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H20N6OS/c24-17(21-12-6-7-14-15(8-12)25-11-19-14)18-9-16-22-20-10-23(16)13-4-2-1-3-5-13/h6-8,10-11,13H,1-5,9H2,(H2,18,21,24)
• InChIKey: KBTXYNVOYJOFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-1,3-benzothiazol-6-yl-N'-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.102672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9826993
• LogD (pH = 7.4): 1.9829729
• Log P: 1.9829772
• 摩尔折射率: 98.5866 cm^3
• 极化性: 37.413994 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4