4-(oxolan-3-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 333857
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nnn(c1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C13H14N6O/c1-2-5-19-12(3-1)15-16-13(19)8-18-7-11(14-17-18)10-4-6-20-9-10/h1-3,5,7,10H,4,6,8-9H2
• InChIKey: GDJCUTOOYSIVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxolan-3-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(oxolan-3-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole
• 别名: 3-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09288809
• LogD (pH = 7.4): -0.09256778
• Log P: -0.09256369
• 摩尔折射率: 85.9398 cm^3
• 极化性: 26.989262 Å^3
• 极化表面积: 70.13 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: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.63
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 3