5-(morpholin-4-yl)-2-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 692965
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1c(=O)n(ncc1N1CCOCC1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: O=c1cc(cnn1Cc1cccc(c1)n1cccn1)N1CCOCC1
• InChI: InChI=1S/C18H19N5O2/c24-18-12-17(21-7-9-25-10-8-21)13-20-23(18)14-15-3-1-4-16(11-15)22-6-2-5-19-22/h1-6,11-13H,7-10,14H2
• InChIKey: GEZKJZVAENDMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-2-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(morpholin-4-yl)-2-{[3-(pyrazol-1-yl)phenyl]methyl}pyridazin-3-one
• 别名: 5-morpholin-4-yl-2-[3-(1H-pyrazol-1-yl)benzyl]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): 1.1940601
• LogD (pH = 7.4): 1.1941168
• Log P: 1.1941175
• 摩尔折射率: 96.6006 cm^3
• 极化性: 36.042362 Å^3
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.91
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4