6-(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 552419
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: N1(C(c2n(ccc2)CC1)C)C(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C15H20N4O2/c1-11-13-3-2-8-18(13)9-10-19(11)15(21)7-5-12-4-6-14(20)17-16-12/h2-3,8,11H,4-7,9-10H2,1H3,(H,17,20)
• InChIKey: YGNLKTYUGYRYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[3-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23596314
• LogD (pH = 7.4): 0.2360434
• Log P: 0.23605718
• 摩尔折射率: 78.4717 cm^3
• 极化性: 30.000727 Å^3
• 极化表面积: 66.7 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: 1
• Log P: 0.17
• LOG S: -2.76
• 极化表面积: 66.7 Å^2
• 可自由旋转的化学键: 3