2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 428240
• 分子式: C21H23FN6O3
• 平均质量: 426.4441232
• 单一同位素质量: 426.18156685
• SMILES: c1(C2N(C(=O)COc3nnc(N(Cc4ccc(F)cc4)C)cc3)CCC2)nonc1C
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCCC1c1nonc1C)C
• InChI: InChI=1S/C21H23FN6O3/c1-14-21(26-31-25-14)17-4-3-11-28(17)20(29)13-30-19-10-9-18(23-24-19)27(2)12-15-5-7-16(22)8-6-15/h5-10,17H,3-4,11-13H2,1-2H3
• InChIKey: GQSPNLHGILGOTB-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]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
• 别名: N-(4-fluorobenzyl)-N-methyl-6-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]-2-oxoethoxy}-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 16.434639
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0439801
• LogD (pH = 7.4): 2.0445657
• Log P: 2.044573
• 摩尔折射率: 114.1512 cm^3
• 极化性: 41.41877 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.35
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7