N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 492715
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(c(nc([nH]1)CNC(=O)C1=NNC(=O)CC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C21H20N6O2/c1-13-5-7-14(8-6-13)19-20(15-4-2-3-11-22-15)25-17(24-19)12-23-21(29)16-9-10-18(28)27-26-16/h2-8,11H,9-10,12H2,1H3,(H,23,29)(H,24,25)(H,27,28)
• InChIKey: OQENURHREPHBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.972164
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8874094
• LogD (pH = 7.4): 1.9146371
• Log P: 1.915099
• 摩尔折射率: 107.0658 cm^3
• 极化性: 43.374218 Å^3
• 极化表面积: 112.13 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: 1.33
• LOG S: -3.17
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 5