2-methoxy-N-(1-{3-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 360536
• 分子式: C24H25N5O5
• 平均质量: 463.4858
• 单一同位素质量: 463.18556893
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)ccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)N1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C24H25N5O5/c1-33-16-22(30)26-18-13-25-29(14-18)20-7-3-5-17(11-20)24(32)27-9-10-28(23(31)15-27)19-6-4-8-21(12-19)34-2/h3-8,11-14H,9-10,15-16H2,1-2H3,(H,26,30)
• InChIKey: CGEMGKHJKBJOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(1-{3-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-methoxy-N-(1-{3-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl}pyrazol-4-yl)acetamide
• 别名: 2-methoxy-N-[1-(3-{[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.090668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8677908
• LogD (pH = 7.4): 0.86771643
• Log P: 0.86780065
• 摩尔折射率: 126.5799 cm^3
• 极化性: 47.63654 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.7
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5