1-(2-{1-[(4-fluorophenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 480809
• 分子式: C15H15FN10
• 平均质量: 354.3450032
• 单一同位素质量: 354.14651875
• SMILES: c1(nc(n(n1)Cc1ccc(F)cc1)CCn1nnnc1)Cn1ncnc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1CCn1cnnn1)Cn1ncnc1
• InChI: InChI=1S/C15H15FN10/c16-13-3-1-12(2-4-13)7-26-15(5-6-24-11-18-22-23-24)20-14(21-26)8-25-10-17-9-19-25/h1-4,9-11H,5-8H2
• InChIKey: BFTGHFVLTAFHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(4-fluorophenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-(2-{2-[(4-fluorophenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl}ethyl)-1,2,3,4-tetrazole
• 别名: 1-{2-[1-(4-fluorobenzyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7254096
• LogD (pH = 7.4): 0.7257287
• Log P: 0.72573274
• 摩尔折射率: 127.2809 cm^3
• 极化性: 32.902542 Å^3
• 极化表面积: 105.02 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: 7
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.12
• 极化表面积: 105.02 Å^2
• 可自由旋转的化学键: 7