2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 615013
• 分子式: C26H26N6O4
• 平均质量: 486.52244
• 单一同位素质量: 486.20155334
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)Cn1ncc(c1)NC(=O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C26H26N6O4/c1-36-23-10-6-5-9-20(23)15-24(33)29-21-16-28-31(17-21)18-25(34)27-13-14-32-26(35)12-11-22(30-32)19-7-3-2-4-8-19/h2-12,16-17H,13-15,18H2,1H3,(H,27,34)(H,29,33)
• InChIKey: HWACVGWOBQEITD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6222179
• LogD (pH = 7.4): 1.6222146
• Log P: 1.6222353
• 摩尔折射率: 147.4441 cm^3
• 极化性: 50.63984 Å^3
• 极化表面积: 117.92 Å^2
• 可自由旋转的化学键: 10
• 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: -6.31
• 极化表面积: 120.14 Å^2
• 可自由旋转的化学键: 9