2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 433317
• 分子式: C24H27FN6O2
• 平均质量: 450.5085832
• 单一同位素质量: 450.21795235
• SMILES: N1(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)CCN(Cc2ccncc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C24H27FN6O2/c1-29(16-19-2-4-21(25)5-3-19)22-6-7-23(28-27-22)33-18-24(32)31-14-12-30(13-15-31)17-20-8-10-26-11-9-20/h2-11H,12-18H2,1H3
• InChIKey: RPMIVFSXMLHGQJ-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-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
• 别名: N-(4-fluorobenzyl)-N-methyl-6-{2-oxo-2-[4-(4-pyridinylmethyl)-1-piperazinyl]ethoxy}-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 16.501535
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2933185
• LogD (pH = 7.4): 2.2122576
• Log P: 2.2545793
• 摩尔折射率: 126.3182 cm^3
• 极化性: 46.90427 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.82
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8