1-ethyl-3-(oxan-4-yl)-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole

• ChemBase编号: 358256
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(nc(nn1CC)C1CCOCC1)C1(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(nc1C1(CC1)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C18H23N3O/c1-2-21-17(18(10-11-18)15-6-4-3-5-7-15)19-16(20-21)14-8-12-22-13-9-14/h3-7,14H,2,8-13H2,1H3
• InChIKey: KPOQWORXNCHQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(oxan-4-yl)-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-(oxan-4-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazole
• 别名: 1-ethyl-5-(1-phenylcyclopropyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5093277
• LogD (pH = 7.4): 3.5094526
• Log P: 3.5094543
• 摩尔折射率: 109.1895 cm^3
• 极化性: 33.25231 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.35
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4