N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 663713
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H15N5O2/c22-15-11-6-2-1-5-10(11)14(19-20-15)16(23)18-13-9-17-12-7-3-4-8-21(12)13/h1-2,5-6,9H,3-4,7-8H2,(H,18,23)(H,20,22)
• InChIKey: DDNCRRUKRRWDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-3H-phthalazine-1-carboxamide
• 别名: 4-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.796815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5646142
• LogD (pH = 7.4): 1.190685
• Log P: 1.2180636
• 摩尔折射率: 85.1103 cm^3
• 极化性: 30.956335 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.39
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 2