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

• ChemBase编号: 682654
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1(CC(=O)N2CCN(c3cc(=O)n(nc3)C)CC2)C(=O)CCC1C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CN1C(C)CCC1=O
• InChI: InChI=1S/C16H23N5O3/c1-12-3-4-14(22)21(12)11-16(24)20-7-5-19(6-8-20)13-9-15(23)18(2)17-10-13/h9-10,12H,3-8,11H2,1-2H3
• InChIKey: ISMIFZRMCUDVTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.442139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5616899
• LogD (pH = 7.4): -1.5616889
• Log P: -1.5616889
• 摩尔折射率: 89.8874 cm^3
• 极化性: 33.343605 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: -0.99
• LOG S: -2.1
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3