4-{5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 544824
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H22N4O4/c24-14-5-3-13(4-6-14)15-12-16(21-20-15)18(25)22-7-9-23(10-8-22)19(26)17-2-1-11-27-17/h3-6,12,17,24H,1-2,7-11H2,(H,20,21)
• InChIKey: FXLTYUNXIOIJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-(5-{[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.134277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.742459
• LogD (pH = 7.4): 0.7347393
• Log P: 0.7425799
• 摩尔折射率: 99.3008 cm^3
• 极化性: 38.56518 Å^3
• 极化表面积: 98.76 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: 5
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3