N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 621162
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H23N5O2/c27-20(19(25-11-3-4-12-25)17-7-5-9-22-14-17)23-10-13-26-21(28)18-8-2-1-6-16(18)15-24-26/h1-2,5-9,14-15,19H,3-4,10-13H2,(H,23,27)
• InChIKey: IHHVCMLIBGSGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(1-oxophthalazin-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.823928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5158976
• LogD (pH = 7.4): 1.0115854
• Log P: 1.2514807
• 摩尔折射率: 107.6388 cm^3
• 极化性: 40.421062 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.33
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6