4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]benzamide

• ChemBase编号: 471952
• 分子式: C25H24N6O4
• 平均质量: 472.49586
• 单一同位素质量: 472.18590328
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1ccc(n2ncc(c2)NC(=O)COC)cc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C25H24N6O4/c1-35-17-23(32)28-20-15-27-31(16-20)21-9-7-19(8-10-21)25(34)26-13-14-30-24(33)12-11-22(29-30)18-5-3-2-4-6-18/h2-12,15-16H,13-14,17H2,1H3,(H,26,34)(H,28,32)
• InChIKey: VFDLUPMMGYXJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-[4-(2-methoxyacetamido)pyrazol-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzamide
• 别名: 4-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.090929
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.608993
• LogD (pH = 7.4): 1.608919
• Log P: 1.6090032
• 摩尔折射率: 133.3423 cm^3
• 极化性: 49.267853 Å^3
• 极化表面积: 117.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.03
• LOG S: -6.7
• 极化表面积: 120.14 Å^2
• 可自由旋转的化学键: 8