N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 840921
• 分子式: C12H15N5OS2
• 平均质量: 309.4104
• 单一同位素质量: 309.07180213
• SMILES: c1(nc2c(s1)CCCC2)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H15N5OS2/c18-11(13-5-6-19-10-7-14-17-16-10)12-15-8-3-1-2-4-9(8)20-12/h7H,1-6H2,(H,13,18)(H,14,16,17)
• InChIKey: CKFGPJTZVHNVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.563875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7217163
• LogD (pH = 7.4): 1.5058042
• Log P: 1.7253612
• 摩尔折射率: 80.064 cm^3
• 极化性: 29.800594 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.39
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5