5-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 558784
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCNC(=O)c1cn2c(n1)cccc2C)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-15-6-5-9-19-23-18(14-25(15)19)21(28)22-12-13-26-20(27)11-10-17(24-26)16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,22,28)
• InChIKey: FDKCTLJTUGSHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 5-methyl-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.664981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.468639
• LogD (pH = 7.4): 1.4736778
• Log P: 1.4737425
• 摩尔折射率: 107.2503 cm^3
• 极化性: 39.73775 Å^3
• 极化表面积: 79.07 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.59
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 5