N-(1-{4-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 402891
• 分子式: C28H26N6O3
• 平均质量: 494.54444
• 单一同位素质量: 494.20663872
• SMILES: N1(C(=O)CN(C(=O)c2ccc(n3ncc(c3)NC(=O)c3cnccc3)cc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C28H26N6O3/c1-19-12-20(2)14-25(13-19)33-11-10-32(18-26(33)35)28(37)21-5-7-24(8-6-21)34-17-23(16-30-34)31-27(36)22-4-3-9-29-15-22/h3-9,12-17H,10-11,18H2,1-2H3,(H,31,36)
• InChIKey: PMVKOQKUQLNPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{4-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]phenyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(4-{[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.222588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8589957
• LogD (pH = 7.4): 2.8628876
• Log P: 2.8629382
• 摩尔折射率: 142.2593 cm^3
• 极化性: 52.9092 Å^3
• 极化表面积: 100.43 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: 6
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.91
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5