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

• ChemBase编号: 534890
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1nn(cc1C1COCC1)CCc1cn(nc1)c1ccccc1
• Canonical SMILES: C1OCC(C1)c1nnn(c1)CCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-2-4-16(5-3-1)22-11-14(10-18-22)6-8-21-12-17(19-20-21)15-7-9-23-13-15/h1-5,10-12,15H,6-9,13H2
• InChIKey: OUCVNFUJOJSCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxolan-3-yl)-1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(oxolan-3-yl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2,3-triazole
• 别名: 1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3828478
• LogD (pH = 7.4): 2.382897
• Log P: 2.3828976
• 摩尔折射率: 99.6349 cm^3
• 极化性: 33.70442 Å^3
• 极化表面积: 57.76 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: 1.41
• LOG S: -2.66
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5