5-(morpholin-4-yl)-2-(pyridin-2-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 751627
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1ncccc1
• Canonical SMILES: O=c1cc(cnn1Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C14H16N4O2/c19-14-9-13(17-5-7-20-8-6-17)10-16-18(14)11-12-3-1-2-4-15-12/h1-4,9-10H,5-8,11H2
• InChIKey: XXPNNNBPDSOBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-2-(pyridin-2-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(morpholin-4-yl)-2-(pyridin-2-ylmethyl)pyridazin-3-one
• 别名: 5-morpholin-4-yl-2-(pyridin-2-ylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.043488618
• LogD (pH = 7.4): -0.028101472
• Log P: -0.027901458
• 摩尔折射率: 75.5598 cm^3
• 极化性: 28.088154 Å^3
• 极化表面积: 58.03 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: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.26
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3