N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 545034
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12C(C(=O)NCCn3nc(ccc3=O)c3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-16-7-6-14(13-4-2-1-3-5-13)24-25(16)11-10-21-19(27)18-17-15(8-9-20-18)22-12-23-17/h1-7,12,18,20H,8-11H2,(H,21,27)(H,22,23)
• InChIKey: RUYHHFGIWMSVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.885227
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1905594
• LogD (pH = 7.4): -0.051117092
• Log P: 0.04886986
• 摩尔折射率: 101.3662 cm^3
• 极化性: 38.045868 Å^3
• 极化表面积: 102.48 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: 5
• 质子供体: 3
• Log P: -1.62
• LOG S: -1.78
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 5