2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 391894
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)CC1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C25H27N5O3/c31-23(17-22-25(33)27-13-15-29(22)18-19-7-3-1-4-8-19)26-14-16-30-24(32)12-11-21(28-30)20-9-5-2-6-10-20/h1-12,22H,13-18H2,(H,26,31)(H,27,33)
• InChIKey: PIPCSZRTQVLCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.9649515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24024405
• LogD (pH = 7.4): 1.3263599
• Log P: 1.3935539
• 摩尔折射率: 126.3145 cm^3
• 极化性: 48.0312 Å^3
• 极化表面积: 94.11 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.24
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8