2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase编号: 499454
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(n(nc1)C)C)Cn1c(=O)cc(cn1)N(CCc1ccccc1)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1cnn(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-15-17(12-20-23(15)3)14-24-19(25)11-18(13-21-24)22(2)10-9-16-7-5-4-6-8-16/h4-8,11-13H,9-10,14H2,1-3H3
• InChIKey: QTMXXAZTROSDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9671229
• LogD (pH = 7.4): 1.9673523
• Log P: 1.9673553
• 摩尔折射率: 112.5851 cm^3
• 极化性: 37.006714 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.39
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6