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

• ChemBase编号: 402405
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCNC(=O)c1ccc2n(c1)ccn2)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19-9-7-17(15-4-2-1-3-5-15)23-25(19)13-11-22-20(27)16-6-8-18-21-10-12-24(18)14-16/h1-6,8,10,12,14H,7,9,11,13H2,(H,22,27)
• InChIKey: IIIOIPQTLKTYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.259487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2558905
• LogD (pH = 7.4): 0.8634011
• Log P: 0.8883309
• 摩尔折射率: 102.4726 cm^3
• 极化性: 37.968998 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: -0.06
• LOG S: -3.09
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 5