5-[4-(cyclopentylmethyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 524790
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1c(=O)n(ncc1N1CCN(CC2CCCC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C15H24N4O/c1-17-15(20)10-14(11-16-17)19-8-6-18(7-9-19)12-13-4-2-3-5-13/h10-11,13H,2-9,12H2,1H3
• InChIKey: MHXGUQVNNQBZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(cyclopentylmethyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(cyclopentylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(cyclopentylmethyl)piperazin-1-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0834808
• LogD (pH = 7.4): -0.4916732
• Log P: 1.1191607
• 摩尔折射率: 81.7459 cm^3
• 极化性: 30.528193 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3