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

• ChemBase编号: 762930
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(nnc(c1)c1oc(cc1)CO)C(Cn1cncc1)C(C)(C)C
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)C(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H21N5O2/c1-16(2,3)15(9-20-7-6-17-11-20)21-8-13(18-19-21)14-5-4-12(10-22)23-14/h4-8,11,15,22H,9-10H2,1-3H3
• InChIKey: SAYDFBQZXNWFHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3240829
• LogD (pH = 7.4): 1.7884918
• Log P: 1.8552017
• 摩尔折射率: 96.9199 cm^3
• 极化性: 33.848648 Å^3
• 极化表面积: 81.9 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.32
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 6