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

• ChemBase编号: 576374
• 分子式: C25H25FN6O2S
• 平均质量: 492.5684032
• 单一同位素质量: 492.17437329
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C25H25FN6O2S/c1-30(16-18-6-8-19(26)9-7-18)22-10-11-23(29-28-22)34-17-24(33)31-12-14-32(15-13-31)25-27-20-4-2-3-5-21(20)35-25/h2-11H,12-17H2,1H3
• InChIKey: WLDGUCPVFSQDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]ethanone
• 别名: 6-{2-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-2-oxoethoxy}-N-(4-fluorobenzyl)-N-methyl-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 16.501259
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.462329
• LogD (pH = 7.4): 4.4633617
• Log P: 4.4633746
• 摩尔折射率: 134.905 cm^3
• 极化性: 50.860397 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -6.0
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7