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

• ChemBase编号: 854484
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c2nnn(c2)Cc2cocc2)cn(nc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc(c1)c1nnn(c1)Cc1cocc1
• InChI: InChI=1S/C18H17N5O/c1-13-3-4-17(7-14(13)2)23-10-16(8-19-23)18-11-22(21-20-18)9-15-5-6-24-12-15/h3-8,10-12H,9H2,1-2H3
• InChIKey: ZXXZTECXTBLOOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.030673
• LogD (pH = 7.4): 4.0306854
• Log P: 4.0306854
• 摩尔折射率: 103.6527 cm^3
• 极化性: 36.05295 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.37
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4