5-[4-(aminomethyl)piperidin-1-yl]-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 321999
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(nc(cc1C)C)c1cc(Cn2c(=O)cc(N3CCC(CC3)CN)cn2)ccc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H28N6O/c1-16-10-17(2)28(25-16)20-5-3-4-19(11-20)15-27-22(29)12-21(14-24-27)26-8-6-18(13-23)7-9-26/h3-5,10-12,14,18H,6-9,13,15,23H2,1-2H3
• InChIKey: RZMZZTBNUHSRAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}pyridazin-3-one
• 别名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6102185
• LogD (pH = 7.4): -1.1962928
• Log P: 1.415328
• 摩尔折射率: 117.4671 cm^3
• 极化性: 44.08372 Å^3
• 极化表面积: 79.75 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: 1.83
• LOG S: -3.62
• 极化表面积: 81.97 Å^2
• 可自由旋转的化学键: 5