1-methyl-3-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 587450
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C1(=O)N(c2c(C1CC(=O)N1CCN(c3cc(=O)n(nc3)C)CC1)cccc2)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CC1c2ccccc2N(C1=O)C
• InChI: InChI=1S/C20H23N5O3/c1-22-17-6-4-3-5-15(17)16(20(22)28)12-19(27)25-9-7-24(8-10-25)14-11-18(26)23(2)21-13-14/h3-6,11,13,16H,7-10,12H2,1-2H3
• InChIKey: IDEHMAJNMHCEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 1-methyl-3-{2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}-3H-indol-2-one
• 别名: 1-methyl-3-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-1-piperazinyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.803421
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4968857
• LogD (pH = 7.4): -0.49688625
• Log P: -0.49688452
• 摩尔折射率: 105.7711 cm^3
• 极化性: 39.194584 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.79
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3