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

• ChemBase编号: 547221
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: n1(nc(nc1CC1COCC1)c1ccncc1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1CC1COCC1)c1ccncc1
• InChI: InChI=1S/C20H19N5OS/c1-13-22-17-3-2-16(11-18(17)27-13)25-19(10-14-6-9-26-12-14)23-20(24-25)15-4-7-21-8-5-15/h2-5,7-8,11,14H,6,9-10,12H2,1H3
• InChIKey: KMFLXZQLQYEQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]-1,3-benzothiazole
• 别名: 2-methyl-6-[3-pyridin-4-yl-5-(tetrahydrofuran-3-ylmethyl)-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): 3.0986965
• LogD (pH = 7.4): 3.103825
• Log P: 3.1038907
• 摩尔折射率: 115.4479 cm^3
• 极化性: 42.04677 Å^3
• 极化表面积: 65.72 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: 2.95
• LOG S: -4.47
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4