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

• ChemBase编号: 622450
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c27-21-15-20(24-11-4-5-12-24)16-23-26(21)17-22(28)25-13-6-9-19(10-14-25)18-7-2-1-3-8-18/h1-3,7-8,15-16,19H,4-6,9-14,17H2
• InChIKey: UKAKDKZEBSTWGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.615722
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8422743
• LogD (pH = 7.4): 1.8422745
• Log P: 1.8422745
• 摩尔折射率: 111.1796 cm^3
• 极化性: 41.645874 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: 2.51
• LOG S: -4.12
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4