6-(3-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 329963
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CN(C(=O)CCc2n[nH]c(=O)cc2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H24N4O3/c1-14-9-15(2)11-16(10-14)12-23-7-8-24(13-20(23)27)19(26)6-4-17-3-5-18(25)22-21-17/h3,5,9-11H,4,6-8,12-13H2,1-2H3,(H,22,25)
• InChIKey: OGVJYLPIPFVOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(3-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)-2H-pyridazin-3-one
• 别名: 6-{3-[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.502822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86655444
• LogD (pH = 7.4): 0.8662549
• Log P: 0.86655843
• 摩尔折射率: 103.3725 cm^3
• 极化性: 38.62823 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.45
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5