6-{3-[4-(diphenylmethyl)piperazin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 481423
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C24H26N4O2/c29-22-13-11-21(25-26-22)12-14-23(30)27-15-17-28(18-16-27)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,13,24H,12,14-18H2,(H,26,29)
• InChIKey: SDTYMJJPRUKFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(diphenylmethyl)piperazin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(diphenylmethyl)piperazin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[4-(diphenylmethyl)-1-piperazinyl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.50303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8405666
• LogD (pH = 7.4): 2.3187258
• Log P: 2.5242076
• 摩尔折射率: 117.8918 cm^3
• 极化性: 44.989044 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.82
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6