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

• ChemBase编号: 718541
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(nnn(c1)Cc1cc(n[nH]1)c1ccccc1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C17H15N5O2/c23-11-14-6-7-17(24-14)16-10-22(21-20-16)9-13-8-15(19-18-13)12-4-2-1-3-5-12/h1-8,10,23H,9,11H2,(H,18,19)
• InChIKey: BEHXIDNQPUVGHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.247726
• LogD (pH = 7.4): 2.2479346
• Log P: 2.2479377
• 摩尔折射率: 100.1086 cm^3
• 极化性: 35.65918 Å^3
• 极化表面积: 92.76 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.64
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 5