2-(2-methoxyphenyl)-N-(1-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 555033
• 分子式: C25H27N5O5
• 平均质量: 477.51238
• 单一同位素质量: 477.20121899
• SMILES: N1(C(=O)CN(C(=O)Cn2ncc(c2)NC(=O)Cc2c(OC)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)Cn1ncc(c1)NC(=O)Cc1ccccc1OC
• InChI: InChI=1S/C25H27N5O5/c1-34-21-8-5-7-20(13-21)30-11-10-28(16-25(30)33)24(32)17-29-15-19(14-26-29)27-23(31)12-18-6-3-4-9-22(18)35-2/h3-9,13-15H,10-12,16-17H2,1-2H3,(H,27,31)
• InChIKey: KOQCKCFIYCYOOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88101536
• LogD (pH = 7.4): 0.88101196
• Log P: 0.8810327
• 摩尔折射率: 140.6817 cm^3
• 极化性: 49.010067 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.57
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 6