2-methyl-6-[5-(2H-1,2,3,4-tetrazol-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole

• ChemBase编号: 434431
• 分子式: C12H10N8S
• 平均质量: 298.3264
• 单一同位素质量: 298.07491336
• SMILES: c1(n(ncn1)c1cc2sc(nc2cc1)C)Cn1nncn1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1ncnc1Cn1nncn1
• InChI: InChI=1S/C12H10N8S/c1-8-17-10-3-2-9(4-11(10)21-8)20-12(13-6-16-20)5-19-15-7-14-18-19/h2-4,6-7H,5H2,1H3
• InChIKey: PWCGDHKNTXYDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[5-(2H-1,2,3,4-tetrazol-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-methyl-6-[5-(1,2,3,4-tetrazol-2-ylmethyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole
• 别名: 2-methyl-6-[5-(2H-tetrazol-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3128693
• LogD (pH = 7.4): 1.3165464
• Log P: 1.3165935
• 摩尔折射率: 90.2119 cm^3
• 极化性: 30.002344 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.88
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3