2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 598257
• 分子式: C26H25FN6O3
• 平均质量: 488.5135032
• 单一同位素质量: 488.19721691
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)COc1nnc(N(Cc2ccc(F)cc2)C)cc1
• Canonical SMILES: O=C(COc1ccc(nn1)N(Cc1ccc(cc1)F)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C26H25FN6O3/c1-32(17-19-7-9-21(27)10-8-19)23-12-13-25(30-29-23)36-18-24(34)28-15-16-33-26(35)14-11-22(31-33)20-5-3-2-4-6-20/h2-14H,15-18H2,1H3,(H,28,34)
• InChIKey: YNYAIVHINDPNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.629282
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0884235
• LogD (pH = 7.4): 3.089009
• Log P: 3.0890167
• 摩尔折射率: 136.5468 cm^3
• 极化性: 49.82261 Å^3
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.74
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 10