2-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 722379
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1c(=O)n(ncc1N1CCCC1)Cc1cnccc1
• Canonical SMILES: O=c1cc(cnn1Cc1cccnc1)N1CCCC1
• InChI: InChI=1S/C14H16N4O/c19-14-8-13(17-6-1-2-7-17)10-16-18(14)11-12-4-3-5-15-9-12/h3-5,8-10H,1-2,6-7,11H2
• InChIKey: QAMIOUMAOGHFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-(3-pyridinylmethyl)-5-(1-pyrrolidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44463778
• LogD (pH = 7.4): 0.5139456
• Log P: 0.5149246
• 摩尔折射率: 74.5485 cm^3
• 极化性: 27.375471 Å^3
• 极化表面积: 48.8 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: 0.88
• LOG S: -0.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3