N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 588297
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n12c(C(=O)NCCN3N=C(CCC3=O)c3ccccc3)cccc1ccn2
• Canonical SMILES: O=C1CCC(=NN1CCNC(=O)c1cccc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19-10-9-17(15-5-2-1-3-6-15)23-24(19)14-13-21-20(27)18-8-4-7-16-11-12-22-25(16)18/h1-8,11-12H,9-10,13-14H2,(H,21,27)
• InChIKey: OONBZXXZBWCQGF-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]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.32
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.21

JChem

• 摩尔折射率: 112.3916 cm^3
• 极化性: 38.628418 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
• Acid pKa: 14.671933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5518909
• LogD (pH = 7.4): 1.5519645
• Log P: 1.5519656