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

• ChemBase编号: 336692
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nnn(c1)CCn1nc(c(c1C)CC)C)c1oc(cc1)CO
• Canonical SMILES: CCc1c(C)nn(c1C)CCn1nnc(c1)c1ccc(o1)CO
• InChI: InChI=1S/C16H21N5O2/c1-4-14-11(2)18-21(12(14)3)8-7-20-9-15(17-19-20)16-6-5-13(10-22)23-16/h5-6,9,22H,4,7-8,10H2,1-3H3
• InChIKey: SAQMIGVPBGJPAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7821914
• LogD (pH = 7.4): 1.7846742
• Log P: 1.7847062
• 摩尔折射率: 109.5427 cm^3
• 极化性: 33.608677 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: 1.67
• LOG S: -2.93
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 6