1-(2-fluorophenyl)-5-[(oxolan-2-ylmethoxy)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 830830
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: n1(c(nc(n1)Cn1ncnc1)COCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1COCC1CCCO1)Cn1cncn1
• InChI: InChI=1S/C17H19FN6O2/c18-14-5-1-2-6-15(14)24-17(10-25-9-13-4-3-7-26-13)21-16(22-24)8-23-12-19-11-20-23/h1-2,5-6,11-13H,3-4,7-10H2
• InChIKey: YLZIWGJKGRUNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-5-[(oxolan-2-ylmethoxy)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-5-[(oxolan-2-ylmethoxy)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5497063
• LogD (pH = 7.4): 1.549918
• Log P: 1.5499208
• 摩尔折射率: 105.1598 cm^3
• 极化性: 35.246758 Å^3
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 7