2-{2-[4-methyl-3-oxo-2-(propan-2-yl)piperazin-1-yl]-2-oxoethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 723936
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)Cn2c(=O)cc(cn2)N2CCCCC2)C(C(=O)N(CC1)C)C(C)C
• Canonical SMILES: CC(C1N(CCN(C1=O)C)C(=O)Cn1ncc(cc1=O)N1CCCCC1)C
• InChI: InChI=1S/C19H29N5O3/c1-14(2)18-19(27)21(3)9-10-23(18)17(26)13-24-16(25)11-15(12-20-24)22-7-5-4-6-8-22/h11-12,14,18H,4-10,13H2,1-3H3
• InChIKey: SKGXFCZACQVZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-methyl-3-oxo-2-(propan-2-yl)piperazin-1-yl]-2-oxoethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2-isopropyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(2-isopropyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.479545
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.025787542
• LogD (pH = 7.4): -0.02578729
• Log P: -0.025787283
• 摩尔折射率: 103.6147 cm^3
• 极化性: 38.836628 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.36
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4