1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 417195
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C19H20N6O/c1-2-10-25-18(3-1)22-23-19(25)14-7-11-24(12-8-14)13-15-4-5-17(26-15)16-6-9-20-21-16/h1-6,9-10,14H,7-8,11-13H2,(H,20,21)
• InChIKey: JWMQDJYTPGCHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 13.207292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5281783
• LogD (pH = 7.4): 0.1955466
• Log P: 1.4507688
• 摩尔折射率: 101.6522 cm^3
• 极化性: 38.399338 Å^3
• 极化表面积: 75.25 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.68
• 极化表面积: 75.25 Å^2
• 可自由旋转的化学键: 4