2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 590596
• 分子式: C25H25FN6O3
• 平均质量: 476.5028032
• 单一同位素质量: 476.19721691
• SMILES: n1(ncc(c1)CNC(=O)COc1nnc(N(Cc2ccc(F)cc2)C)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)COc1ccc(nn1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H25FN6O3/c1-31(15-18-7-9-20(26)10-8-18)23-11-12-25(30-29-23)35-17-24(33)27-13-19-14-28-32(16-19)21-5-3-4-6-22(21)34-2/h3-12,14,16H,13,15,17H2,1-2H3,(H,27,33)
• InChIKey: STSWWLZZZNYYON-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-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.532888
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3289804
• LogD (pH = 7.4): 3.329595
• Log P: 3.3296032
• 摩尔折射率: 132.3532 cm^3
• 极化性: 49.23943 Å^3
• 极化表面积: 94.4 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: 7
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.39
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 9