1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 424725
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(nc(nn1C(C)(C)C)C1CCOCC1)C1(CC1)COC
• Canonical SMILES: COCC1(CC1)c1nc(nn1C(C)(C)C)C1CCOCC1
• InChI: InChI=1S/C16H27N3O2/c1-15(2,3)19-14(16(7-8-16)11-20-4)17-13(18-19)12-5-9-21-10-6-12/h12H,5-11H2,1-4H3
• InChIKey: KTQOQCLMRVQTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-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): 2.2298589
• LogD (pH = 7.4): 2.229981
• Log P: 2.2299826
• 摩尔折射率: 94.183 cm^3
• 极化性: 31.733343 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: 1.05
• LOG S: -2.24
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5