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

• ChemBase编号: 663325
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(n(nc1c1ccccc1)CCc1[nH]cnc1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1nc(nn1CCc1cnc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-2-4-14(5-3-1)17-21-18(15-7-10-24-11-8-15)23(22-17)9-6-16-12-19-13-20-16/h1-5,12-13,15H,6-11H2,(H,19,20)
• InChIKey: DHWMJBNPUPKEED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.43333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3263707
• LogD (pH = 7.4): 1.8517925
• Log P: 2.0294855
• 摩尔折射率: 115.0483 cm^3
• 极化性: 35.54932 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.81
• LOG S: -3.1
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5