1-({1-[(2-chloro-6-fluorophenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 625616
• 分子式: C16H17ClFN7O
• 平均质量: 377.8038832
• 单一同位素质量: 377.1167141
• SMILES: c1(nc(nn1Cc1c(Cl)cccc1F)C1CCOCC1)Cn1nnnc1
• Canonical SMILES: Fc1cccc(c1Cn1nc(nc1Cn1cnnn1)C1CCOCC1)Cl
• InChI: InChI=1S/C16H17ClFN7O/c17-13-2-1-3-14(18)12(13)8-25-15(9-24-10-19-22-23-24)20-16(21-25)11-4-6-26-7-5-11/h1-3,10-11H,4-9H2
• InChIKey: KUAIYOLPTLLTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-chloro-6-fluorophenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-({2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl}methyl)-1,2,3,4-tetrazole
• 别名: 1-{[1-(2-chloro-6-fluorobenzyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1322544
• LogD (pH = 7.4): 2.132325
• Log P: 2.132326
• 摩尔折射率: 118.5606 cm^3
• 极化性: 34.849228 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.95
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5