2-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 559183
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C21H24N4O2/c26-20-14-19(23-10-4-5-11-23)15-22-25(20)16-21(27)24-12-8-18(9-13-24)17-6-2-1-3-7-17/h1-3,6-8,14-15H,4-5,9-13,16H2
• InChIKey: QKZZHWUHMZVHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[2-oxo-2-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)ethyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.572774
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.286767
• LogD (pH = 7.4): 1.2867672
• Log P: 1.2867672
• 摩尔折射率: 107.2746 cm^3
• 极化性: 39.63575 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4