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

• ChemBase编号: 534609
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(nnc(c1)c1c(c2occc2)cccc1)C(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)n1nnc(c1)c1ccccc1c1ccco1
• InChI: InChI=1S/C19H19N5O/c1-3-17(18-10-11-20-23(18)2)24-13-16(21-22-24)14-7-4-5-8-15(14)19-9-6-12-25-19/h4-13,17H,3H2,1-2H3
• InChIKey: UTIYHDQHSXMOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(furan-2-yl)phenyl]-1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[2-(furan-2-yl)phenyl]-1-[1-(2-methylpyrazol-3-yl)propyl]-1,2,3-triazole
• 别名: 4-[2-(2-furyl)phenyl]-1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-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): 3.7720542
• LogD (pH = 7.4): 3.7722075
• Log P: 3.7722094
• 摩尔折射率: 117.946 cm^3
• 极化性: 38.67109 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.83
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5