1-(oxolane-2-carbonyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase编号: 562749
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CCN(C(=O)C2OCCC2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cc1)C1CCCO1
• InChI: InChI=1S/C19H22N4O3/c24-18(15-5-3-14(4-6-15)16-7-8-20-21-16)22-9-11-23(12-10-22)19(25)17-2-1-13-26-17/h3-8,17H,1-2,9-13H2,(H,20,21)
• InChIKey: DSXSKFNIIQAFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-(oxolane-2-carbonyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• 别名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(tetrahydro-2-furanylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.759203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1259955
• LogD (pH = 7.4): 1.1261421
• Log P: 1.126144
• 摩尔折射率: 97.4424 cm^3
• 极化性: 37.936237 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.5
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3