[5-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]methanol

• ChemBase编号: 684868
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(nnn(c1)C(c1ccc(n2ncnc2)cc1)C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)C(c1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C17H16N6O2/c1-12(13-2-4-14(5-3-13)23-11-18-10-19-23)22-8-16(20-21-22)17-7-6-15(9-24)25-17/h2-8,10-12,24H,9H2,1H3
• InChIKey: BQRIAYWWLDLYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(1-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-1,2,3-triazol-4-yl)furan-2-yl]methanol
• 别名: [5-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.679158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8064526
• LogD (pH = 7.4): 1.8065493
• Log P: 1.8065507
• 摩尔折射率: 103.7341 cm^3
• 极化性: 35.933113 Å^3
• 极化表面积: 94.79 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.28
• 极化表面积: 94.79 Å^2
• 可自由旋转的化学键: 5