5-[4-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 377583
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2ccc(OCC(CN(C)C)O)cc2)CC1)C
• Canonical SMILES: CN(CC(COc1ccc(cc1)CN1CCN(CC1)c1cnn(c(=O)c1)C)O)C
• InChI: InChI=1S/C21H31N5O3/c1-23(2)15-19(27)16-29-20-6-4-17(5-7-20)14-25-8-10-26(11-9-25)18-12-21(28)24(3)22-13-18/h4-7,12-13,19,27H,8-11,14-16H2,1-3H3
• InChIKey: YBUYHAPQLRGUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}methyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-(4-{4-[3-(dimethylamino)-2-hydroxypropoxy]benzyl}piperazin-1-yl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.080269
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.814449
• LogD (pH = 7.4): -1.3987868
• Log P: 0.40455744
• 摩尔折射率: 115.6593 cm^3
• 极化性: 43.674786 Å^3
• 极化表面积: 71.85 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.43
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 8