6-(3-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 775627
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: N1=C(CCC(=O)N2CCC(CCC(=O)N3CCN(CC3)CC)CC2)CCC(=O)N1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C21H35N5O3/c1-2-24-13-15-26(16-14-24)20(28)7-3-17-9-11-25(12-10-17)21(29)8-5-18-4-6-19(27)23-22-18/h17H,2-16H2,1H3,(H,23,27)
• InChIKey: LSTZJGSMVFIFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-(3-{4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}-3-oxopropyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2339923
• LogD (pH = 7.4): -0.6738777
• Log P: -0.40640947
• 摩尔折射率: 111.8486 cm^3
• 极化性: 43.130493 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.45
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6