N-(1-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide

• ChemBase编号: 487507
• 分子式: C26H28ClN5O3
• 平均质量: 493.98522
• 单一同位素质量: 493.18806746
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)N2CCN(c3c(Cl)cccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C26H28ClN5O3/c27-23-3-1-2-4-24(23)30-11-13-31(14-12-30)26(34)20-5-7-22(8-6-20)32-18-21(17-28-32)29-25(33)19-9-15-35-16-10-19/h1-8,17-19H,9-16H2,(H,29,33)
• InChIKey: CTROZRSCSGCZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide
• IUPAC传统名: N-(1-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)oxane-4-carboxamide
• 别名: N-[1-(4-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3580449
• LogD (pH = 7.4): 3.3580363
• Log P: 3.3580573
• 摩尔折射率: 138.2586 cm^3
• 极化性: 51.70476 Å^3
• 极化表面积: 79.7 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: 2.31
• LOG S: -7.01
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5