1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 653205
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(nn1c1cc2c(cc1)CCC2)C1CCOCC1)c1c[nH]nc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)c1c[nH]nc1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H21N5O/c1-2-13-4-5-17(10-15(13)3-1)24-19(16-11-20-21-12-16)22-18(23-24)14-6-8-25-9-7-14/h4-5,10-12,14H,1-3,6-9H2,(H,20,21)
• InChIKey: IXYOUCPZEYQKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-5-yl)-5-(1H-pyrazol-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.332311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4488394
• LogD (pH = 7.4): 3.4483821
• Log P: 3.4488854
• 摩尔折射率: 108.6391 cm^3
• 极化性: 37.33821 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.91
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3