1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 830276
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(C(=O)N2CCN(Cc3oc(cc3)C3OCCCC3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C17H23N5O3/c23-17(16-18-12-19-20-16)22-8-6-21(7-9-22)11-13-4-5-15(25-13)14-3-1-2-10-24-14/h4-5,12,14H,1-3,6-11H2,(H,18,19,20)
• InChIKey: JVSWQZKBVFJVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.228119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18534276
• LogD (pH = 7.4): 0.6357117
• Log P: 0.70741475
• 摩尔折射率: 93.7626 cm^3
• 极化性: 34.79899 Å^3
• 极化表面积: 87.49 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: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.64
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 4