2-methyl-6-{5-[2-(pyrazin-2-yl)ethyl]-1H-1,2,4-triazol-1-yl}-1,3-benzothiazole

• ChemBase编号: 848013
• 分子式: C16H14N6S
• 平均质量: 322.38756
• 单一同位素质量: 322.10006548
• SMILES: n1(c(ncn1)CCc1nccnc1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1ncnc1CCc1cnccn1
• InChI: InChI=1S/C16H14N6S/c1-11-21-14-4-3-13(8-15(14)23-11)22-16(19-10-20-22)5-2-12-9-17-6-7-18-12/h3-4,6-10H,2,5H2,1H3
• InChIKey: XRYMIQCGHLYUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{5-[2-(pyrazin-2-yl)ethyl]-1H-1,2,4-triazol-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-methyl-6-{5-[2-(pyrazin-2-yl)ethyl]-1,2,4-triazol-1-yl}-1,3-benzothiazole
• 别名: 2-methyl-6-[5-(2-pyrazin-2-ylethyl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4722172
• LogD (pH = 7.4): 1.4763271
• Log P: 1.4763796
• 摩尔折射率: 88.1312 cm^3
• 极化性: 34.896572 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.8
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4