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

• ChemBase编号: 575698
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1c(n(nc1C(C)C)c1cc2sc(nc2cc1)C)C1COCC1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1C1COCC1)C(C)C
• InChI: InChI=1S/C17H20N4OS/c1-10(2)16-19-17(12-6-7-22-9-12)21(20-16)13-4-5-14-15(8-13)23-11(3)18-14/h4-5,8,10,12H,6-7,9H2,1-3H3
• InChIKey: UXDPXELSVJRFAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.557325
• LogD (pH = 7.4): 3.5613594
• Log P: 3.561411
• 摩尔折射率: 91.3674 cm^3
• 极化性: 36.263054 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 3.52
• LOG S: -4.6
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3