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

• ChemBase编号: 491216
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1nc(cn1Cc1cc(n2nccc2)ccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nnn(c1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H17N5O/c1-3-13(9-15(4-1)21-7-2-6-17-21)10-20-11-16(18-19-20)14-5-8-22-12-14/h1-4,6-7,9,11,14H,5,8,10,12H2
• InChIKey: KKIKKIXYZHXMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxolan-3-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(oxolan-3-yl)-1-{[3-(pyrazol-1-yl)phenyl]methyl}-1,2,3-triazole
• 别名: 1-[3-(1H-pyrazol-1-yl)benzyl]-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): 2.094176
• LogD (pH = 7.4): 2.0942357
• Log P: 2.0942364
• 摩尔折射率: 94.8799 cm^3
• 极化性: 31.938797 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.2
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4