1-[5-(2-methyl-1,3-benzothiazol-5-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 637496
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: n1(c(nc(n1)Cn1ncnc1)c1cc2nc(sc2cc1)C)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1c1ccc2c(c1)nc(s2)C)Cn1cncn1)O
• InChI: InChI=1S/C17H19N7OS/c1-3-13(25)7-24-17(21-16(22-24)8-23-10-18-9-19-23)12-4-5-15-14(6-12)20-11(2)26-15/h4-6,9-10,13,25H,3,7-8H2,1-2H3
• InChIKey: WFFWROQVKPHJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methyl-1,3-benzothiazol-5-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[5-(2-methyl-1,3-benzothiazol-5-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-[5-(2-methyl-1,3-benzothiazol-5-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.724319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0195055
• LogD (pH = 7.4): 2.0204043
• Log P: 2.0204158
• 摩尔折射率: 132.1844 cm^3
• 极化性: 38.76967 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.03
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6