2-{5-[2-(morpholin-4-yl)ethyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 570844
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(n(nc1COc1ccccc1)CCO)CCN1CCOCC1
• Canonical SMILES: OCCn1nc(nc1CCN1CCOCC1)COc1ccccc1
• InChI: InChI=1S/C17H24N4O3/c22-11-8-21-17(6-7-20-9-12-23-13-10-20)18-16(19-21)14-24-15-4-2-1-3-5-15/h1-5,22H,6-14H2
• InChIKey: RUNVGVBMPXAYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(morpholin-4-yl)ethyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[2-(morpholin-4-yl)ethyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-(2-morpholin-4-ylethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10068122
• LogD (pH = 7.4): 0.94351
• Log P: 0.97790617
• 摩尔折射率: 102.6579 cm^3
• 极化性: 35.06539 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.95
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8