1-(2H-1,3-benzodioxol-5-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 826220
• 分子式: C13H11F4N3O3
• 平均质量: 333.2383528
• 单一同位素质量: 333.07365411
• SMILES: n1(c(ncn1)COCC(C(F)F)(F)F)c1cc2c(OCO2)cc1
• Canonical SMILES: FC(C(COCc1ncnn1c1ccc2c(c1)OCO2)(F)F)F
• InChI: InChI=1S/C13H11F4N3O3/c14-12(15)13(16,17)5-21-4-11-18-6-19-20(11)8-1-2-9-10(3-8)23-7-22-9/h1-3,6,12H,4-5,7H2
• InChIKey: OSNNQDVAKQGNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.11169
• LogD (pH = 7.4): 2.1116996
• Log P: 2.1116998
• 摩尔折射率: 69.4832 cm^3
• 极化性: 26.3921 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.99
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6