N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 606621
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(=O)c2c1cccc2)Cc1ncccc1C
• InChI: InChI=1S/C18H18N4O2/c1-11-6-5-9-19-15(11)10-12(2)20-18(24)16-13-7-3-4-8-14(13)17(23)22-21-16/h3-9,12H,10H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: WHLRYKWWCMCVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.810897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8373592
• LogD (pH = 7.4): 1.9645784
• Log P: 1.9666435
• 摩尔折射率: 90.603 cm^3
• 极化性: 34.022427 Å^3
• 极化表面积: 83.45 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: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -1.67
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4