4-oxo-N-[3-(pyridin-2-yl)propyl]-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 566588
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCCCc1ccccn1
• InChI: InChI=1S/C17H16N4O2/c22-16-14-9-2-1-8-13(14)15(20-21-16)17(23)19-11-5-7-12-6-3-4-10-18-12/h1-4,6,8-10H,5,7,11H2,(H,19,23)(H,21,22)
• InChIKey: QZACHPDNEWPOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[3-(pyridin-2-yl)propyl]-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 4-oxo-N-[3-(pyridin-2-yl)propyl]-3H-phthalazine-1-carboxamide
• 别名: 4-oxo-N-(3-pyridin-2-ylpropyl)-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.811073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2779276
• LogD (pH = 7.4): 1.3245265
• Log P: 1.3253082
• 摩尔折射率: 85.898 cm^3
• 极化性: 32.25997 Å^3
• 极化表面积: 83.45 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: 2
• Log P: 1.28
• LOG S: -1.24
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5