1-{2-[1-(3-chloro-2-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 658936
• 分子式: C17H20ClN7O
• 平均质量: 373.84
• 单一同位素质量: 373.14178598
• SMILES: n1(nc(nc1CCn1nnnc1)C1CCOCC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1C)n1nc(nc1CCn1cnnn1)C1CCOCC1
• InChI: InChI=1S/C17H20ClN7O/c1-12-14(18)3-2-4-15(12)25-16(5-8-24-11-19-22-23-24)20-17(21-25)13-6-9-26-10-7-13/h2-4,11,13H,5-10H2,1H3
• InChIKey: WQWNGSDEWSFMGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6015415
• LogD (pH = 7.4): 2.6016757
• Log P: 2.6016774
• 摩尔折射率: 112.9305 cm^3
• 极化性: 37.479893 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: 2.55
• LOG S: -4.1
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5