N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 435393
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c12C(C(=O)NCc3n[nH]c(=O)c4c3cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C16H16N6O2/c23-15-10-4-2-1-3-9(10)12(21-22-15)7-18-16(24)14-13-11(5-6-17-14)19-8-20-13/h1-4,8,14,17H,5-7H2,(H,18,24)(H,19,20)(H,22,23)
• InChIKey: ZYWZIEITTPYIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(4-oxo-3H-phthalazin-1-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.022663
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.06588
• LogD (pH = 7.4): -0.9268102
• Log P: -0.8268007
• 摩尔折射率: 87.1723 cm^3
• 极化性: 32.573383 Å^3
• 极化表面积: 111.27 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: 5
• 质子供体: 4
• Log P: -1.6
• LOG S: -1.51
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 3