5-{4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 448512
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCN(c2cc(=O)[nH]nc2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)c1cn[nH]c(=O)c1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H25N5O2/c1-14-5-4-6-15(11-14)18(22(2)3)19(26)24-9-7-23(8-10-24)16-12-17(25)21-20-13-16/h4-6,11-13,18H,7-10H2,1-3H3,(H,21,25)
• InChIKey: XVVXGXODIFPWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-1-yl}-2H-pyridazin-3-one
• 别名: 5-{4-[(dimethylamino)(3-methylphenyl)acetyl]piperazin-1-yl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.098355
• LogD (pH = 7.4): 0.49393493
• Log P: 0.79401356
• 摩尔折射率: 102.8045 cm^3
• 极化性: 38.30017 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.379836
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.91
• LOG S: -3.42
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4