4-(5-ethylfuran-2-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,2,3-triazole

• ChemBase编号: 470719
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nnn(c1)CCCc1n2c(nn1)cccc2)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1nnn(c1)CCCc1nnc2n1cccc2
• InChI: InChI=1S/C17H18N6O/c1-2-13-8-9-15(24-13)14-12-22(21-18-14)10-5-7-17-20-19-16-6-3-4-11-23(16)17/h3-4,6,8-9,11-12H,2,5,7,10H2,1H3
• InChIKey: YUBMHUAAWMLYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethylfuran-2-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-(5-ethylfuran-2-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,3-triazole
• 别名: 3-{3-[4-(5-ethyl-2-furyl)-1H-1,2,3-triazol-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9835719
• LogD (pH = 7.4): 1.984786
• Log P: 1.9848015
• 摩尔折射率: 103.6358 cm^3
• 极化性: 34.731846 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.04
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 6