2-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 392306
• 分子式: C16H15N7S
• 平均质量: 337.4022
• 单一同位素质量: 337.11096452
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c2nc3c(s2)CCCC3)c1
• Canonical SMILES: C1CCc2c(C1)sc(n2)c1nnn(c1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C16H15N7S/c1-2-6-13-11(5-1)17-16(24-13)12-9-22(21-18-12)10-15-20-19-14-7-3-4-8-23(14)15/h3-4,7-9H,1-2,5-6,10H2
• InChIKey: LYBGMYCRMIEKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 3-{[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1713772
• LogD (pH = 7.4): 2.1717398
• Log P: 2.1717446
• 摩尔折射率: 114.2871 cm^3
• 极化性: 34.26846 Å^3
• 极化表面积: 73.79 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: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.38
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 3