2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 417228
• 分子式: C23H23FN8O2
• 平均质量: 462.4795232
• 单一同位素质量: 462.19280024
• SMILES: n1c(n[nH]c1CCNC(=O)COc1nnc(N(Cc2ccc(F)cc2)C)cc1)c1cnccc1
• Canonical SMILES: O=C(COc1ccc(nn1)N(Cc1ccc(cc1)F)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C23H23FN8O2/c1-32(14-16-4-6-18(24)7-5-16)20-8-9-22(30-29-20)34-15-21(33)26-12-10-19-27-23(31-28-19)17-3-2-11-25-13-17/h2-9,11,13H,10,12,14-15H2,1H3,(H,26,33)(H,27,28,31)
• InChIKey: FFHOQKHYKLNXAS-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-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.74
• LOG S: -5.59
• 极化表面积: 121.81 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 7

JChem

• LogD (pH = 5.5): 2.563715
• LogD (pH = 7.4): 2.4752572
• Log P: 2.5724976
• 摩尔折射率: 137.6704 cm^3
• 极化性: 46.815624 Å^3
• 极化表面积: 121.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 7.9853573
• 质子受体: 8
• 质子供体: 2