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

• ChemBase编号: 504066
• 分子式: C27H30FN5O2
• 平均质量: 475.5578032
• 单一同位素质量: 475.23835345
• SMILES: N1(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C27H30FN5O2/c1-31(20-23-9-11-24(28)12-10-23)25-13-14-26(30-29-25)35-21-27(34)33-18-16-32(17-19-33)15-5-8-22-6-3-2-4-7-22/h2-14H,15-21H2,1H3/b8-5+
• InChIKey: TYWXEHZWQDTBPV-VMPITWQZSA-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-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethanone
• 别名: N-(4-fluorobenzyl)-N-methyl-6-(2-oxo-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethoxy)-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 16.501535
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0821595
• LogD (pH = 7.4): 4.0354886
• Log P: 4.082167
• 摩尔折射率: 138.7937 cm^3
• 极化性: 51.297832 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.77
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9