5-[1-(methoxymethyl)cyclobutyl]-3-(oxan-4-yl)-1-phenyl-1H-1,2,4-triazole

• ChemBase编号: 792292
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(n(nc1C1CCOCC1)c1ccccc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)c1nc(nn1c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C19H25N3O2/c1-23-14-19(10-5-11-19)18-20-17(15-8-12-24-13-9-15)21-22(18)16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-14H2,1H3
• InChIKey: BQOJQAVJRZFDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(methoxymethyl)cyclobutyl]-3-(oxan-4-yl)-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(methoxymethyl)cyclobutyl]-3-(oxan-4-yl)-1-phenyl-1,2,4-triazole
• 别名: 5-[1-(methoxymethyl)cyclobutyl]-1-phenyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3865178
• LogD (pH = 7.4): 3.3865776
• Log P: 3.3865786
• 摩尔折射率: 94.4367 cm^3
• 极化性: 36.544193 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.78
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5