2-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 828894
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-19(15-25-20(27)18-8-2-1-6-16(18)14-22-25)24-12-4-3-7-17(24)9-13-23-11-5-10-21-23/h1-2,5-6,8,10-11,14,17H,3-4,7,9,12-13,15H2
• InChIKey: BPVIFJNVHRDQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)phthalazin-1-one
• 别名: 2-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.581994
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5314957
• LogD (pH = 7.4): 1.5316299
• Log P: 1.5316317
• 摩尔折射率: 114.4444 cm^3
• 极化性: 38.45928 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.12
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5