4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}piperidine

• ChemBase编号: 727476
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1(c(nnc1)CC1CCN(Cc2oc(c3[nH]ncc3)cc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1cnnc1CC1CCN(CC1)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C22H24N6O/c1-2-4-18(5-3-1)28-16-24-26-22(28)14-17-9-12-27(13-10-17)15-19-6-7-21(29-19)20-8-11-23-25-20/h1-8,11,16-17H,9-10,12-15H2,(H,23,25)
• InChIKey: MEWZLPROUWPFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.232688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8358813
• LogD (pH = 7.4): 0.8844968
• Log P: 1.9674358
• 摩尔折射率: 124.5468 cm^3
• 极化性: 44.37842 Å^3
• 极化表面积: 75.77 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: 1
• Log P: 2.97
• LOG S: -3.56
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6