1-(furan-3-ylmethyl)-4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 753864
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(nnn(c1)Cc1cocc1)c1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)c1nnn(c1)Cc1cocc1)n1cccn1
• InChI: InChI=1S/C17H15N5O2/c1-23-14-3-4-17(22-7-2-6-18-22)15(9-14)16-11-21(20-19-16)10-13-5-8-24-12-13/h2-9,11-12H,10H2,1H3
• InChIKey: DAQZPIHZFFVKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-[5-methoxy-2-(pyrazol-1-yl)phenyl]-1,2,3-triazole
• 别名: 1-(3-furylmethyl)-4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8461144
• LogD (pH = 7.4): 2.846171
• Log P: 2.8461716
• 摩尔折射率: 100.0335 cm^3
• 极化性: 35.025803 Å^3
• 极化表面积: 70.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.4
• 极化表面积: 70.9 Å^2