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

• ChemBase编号: 568374
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2oc(c3[nH]ncc3)cc2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C17H22N6O/c1-22-12-19-21-17(22)10-13-5-8-23(9-6-13)11-14-2-3-16(24-14)15-4-7-18-20-15/h2-4,7,12-13H,5-6,8-11H2,1H3,(H,18,20)
• InChIKey: FGZSMCFYOQNTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-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-methyl-1,2,4-triazol-3-yl)methyl]-1-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}piperidine
• 别名: 4-[(4-methyl-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: 10.233011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5027602
• LogD (pH = 7.4): -0.7851144
• Log P: 0.30566075
• 摩尔折射率: 94.4499 cm^3
• 极化性: 35.850067 Å^3
• 极化表面积: 75.77 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: 1
• Log P: 1.09
• LOG S: -1.5
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5