N,3-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 655757
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nn(C)c(=O)c2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C17H16N4O2/c1-20(11-12-7-5-6-10-18-12)17(23)15-13-8-3-4-9-14(13)16(22)21(2)19-15/h3-10H,11H2,1-2H3
• InChIKey: DXPXWROAHIUMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N,3-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
• 别名: N,3-dimethyl-4-oxo-N-(2-pyridinylmethyl)-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2293006
• LogD (pH = 7.4): 1.2467589
• Log P: 1.2469864
• 摩尔折射率: 86.237 cm^3
• 极化性: 32.25802 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.44
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3