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

• ChemBase编号: 489432
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1COCC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1C1COCC1)Cn1cncn1
• InChI: InChI=1S/C17H17N7OS/c1-11-20-14-3-2-13(6-15(14)26-11)24-17(12-4-5-25-8-12)21-16(22-24)7-23-10-18-9-19-23/h2-3,6,9-10,12H,4-5,7-8H2,1H3
• InChIKey: IYONAFXPFRHBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[5-(oxolan-3-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-methyl-6-[5-(oxolan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole
• 别名: 2-methyl-6-[5-(tetrahydrofuran-3-yl)-3-(1H-1,2,4-triazol-1-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): 1.6426715
• LogD (pH = 7.4): 1.6467934
• Log P: 1.6468462
• 摩尔折射率: 109.7424 cm^3
• 极化性: 38.113907 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.61
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4