3-(oxan-4-yl)-5-{1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}-1H-1,2,4-triazole

• ChemBase编号: 548770
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c2nc(n[nH]2)C2CCOCC2)c2c([nH]n1)CCOC2
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C13H17N5O2/c1-4-19-5-2-8(1)12-14-13(18-17-12)11-9-7-20-6-3-10(9)15-16-11/h8H,1-7H2,(H,15,16)(H,14,17,18)
• InChIKey: GOFRRIHOEAAHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxan-4-yl)-5-{1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-(oxan-4-yl)-5-{1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}-1H-1,2,4-triazole
• 别名: 3-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.053101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71654236
• LogD (pH = 7.4): 0.6332706
• Log P: 0.71773535
• 摩尔折射率: 85.5762 cm^3
• 极化性: 27.883406 Å^3
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.19
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 2