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

• ChemBase编号: 600415
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nnn(c1)Cc1c(nn(c1)CC)C)c1c(c2occc2)cccc1
• Canonical SMILES: CCn1nc(c(c1)Cn1nnc(c1)c1ccccc1c1ccco1)C
• InChI: InChI=1S/C19H19N5O/c1-3-23-11-15(14(2)21-23)12-24-13-18(20-22-24)16-7-4-5-8-17(16)19-9-6-10-25-19/h4-11,13H,3,12H2,1-2H3
• InChIKey: JAOKZYCVVGZKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(furan-2-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[2-(furan-2-yl)phenyl]-1,2,3-triazole
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(2-furyl)phenyl]-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): 3.4006135
• LogD (pH = 7.4): 3.4012804
• Log P: 3.401289
• 摩尔折射率: 118.4658 cm^3
• 极化性: 38.58932 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: 2.7
• LOG S: -3.94
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5