N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 469327
• 分子式: C11H13N5OS
• 平均质量: 263.31882
• 单一同位素质量: 263.08408106
• SMILES: n1c2c(sc1CNC(=O)c1[nH]nnc1)CCCC2
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C11H13N5OS/c17-11(8-5-13-16-15-8)12-6-10-14-7-3-1-2-4-9(7)18-10/h5H,1-4,6H2,(H,12,17)(H,13,15,16)
• InChIKey: YSFIKSXCOXEQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1550927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72101945
• LogD (pH = 7.4): -0.307855
• Log P: 0.8059134
• 摩尔折射率: 68.0995 cm^3
• 极化性: 24.903862 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.47
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3