5-(dimethylamino)-2-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 724351
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-15-4-6-16(7-5-15)12-23-8-9-24(13-19(23)27)20(28)14-25-18(26)10-17(11-21-25)22(2)3/h4-7,10-11H,8-9,12-14H2,1-3H3
• InChIKey: AFMUBLIFSGWIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.514771
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09451851
• LogD (pH = 7.4): -0.09451838
• Log P: -0.09451837
• 摩尔折射率: 107.637 cm^3
• 极化性: 39.851906 Å^3
• 极化表面积: 76.53 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: 0
• Log P: 0.57
• LOG S: -2.48
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5