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

• ChemBase编号: 325291
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(n(nc1C1CCOCC1)CCc1ccccc1)C(n1cncc1)C
• Canonical SMILES: CC(c1nc(nn1CCc1ccccc1)C1CCOCC1)n1cncc1
• InChI: InChI=1S/C20H25N5O/c1-16(24-12-10-21-15-24)20-22-19(18-8-13-26-14-9-18)23-25(20)11-7-17-5-3-2-4-6-17/h2-6,10,12,15-16,18H,7-9,11,13-14H2,1H3
• InChIKey: KCEFFDNMVCYJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(imidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-[1-(1H-imidazol-1-yl)ethyl]-1-(2-phenylethyl)-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): 2.3213177
• LogD (pH = 7.4): 2.892436
• Log P: 2.9560688
• 摩尔折射率: 113.1632 cm^3
• 极化性: 38.47378 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.52
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6