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

• ChemBase编号: 529582
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nc(nn1c1cc2sc(nc2cc1)C)C1CC1)C(N1CCOCC1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1C(N1CCOCC1)C)C1CC1
• InChI: InChI=1S/C19H23N5OS/c1-12(23-7-9-25-10-8-23)19-21-18(14-3-4-14)22-24(19)15-5-6-16-17(11-15)26-13(2)20-16/h5-6,11-12,14H,3-4,7-10H2,1-2H3
• InChIKey: GWUJYGLEYUMCIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0631402
• LogD (pH = 7.4): 3.181565
• Log P: 3.183292
• 摩尔折射率: 102.5669 cm^3
• 极化性: 40.822514 Å^3
• 极化表面积: 56.07 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: 2.28
• LOG S: -2.83
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4