6-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 601680
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H20N4O3/c1-12-4-3-5-14(10-12)11-21-8-9-22(13(2)17(21)24)18(25)15-6-7-16(23)20-19-15/h3-7,10,13H,8-9,11H2,1-2H3,(H,20,23)
• InChIKey: RQGVXJSCWIAXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-2H-pyridazin-3-one
• 别名: 6-{[2-methyl-4-(3-methylbenzyl)-3-oxopiperazin-1-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.696244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0566082
• LogD (pH = 7.4): 1.054693
• Log P: 1.0566326
• 摩尔折射率: 93.7268 cm^3
• 极化性: 35.032497 Å^3

Provided by Chembridge

• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.65