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

• ChemBase编号: 558452
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c1)CC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(Cc1nnn(c1)Cc1nnc2n1cccc2)C
• InChI: InChI=1S/C17H18N6O/c1-12(15-7-6-13(2)24-15)9-14-10-22(21-18-14)11-17-20-19-16-5-3-4-8-23(16)17/h3-8,10,12H,9,11H2,1-2H3
• InChIKey: WFWGYDXPJIIRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-methylfuran-2-yl)propyl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-[2-(5-methylfuran-2-yl)propyl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole
• 别名: 3-({4-[2-(5-methyl-2-furyl)propyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5225476
• LogD (pH = 7.4): 1.5228695
• Log P: 1.5228735
• 摩尔折射率: 103.4332 cm^3
• 极化性: 33.307476 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 5
• 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: 5