N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide

• ChemBase编号: 776196
• 分子式: C29H33N5O2S
• 平均质量: 515.66962
• 单一同位素质量: 515.23549632
• SMILES: c1(c(nn(c1)C)C)CNC(=O)COc1c(cc(c2cscc2)cc1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1cn(nc1C)C)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1cscc1
• InChI: InChI=1S/C29H33N5O2S/c1-22-26(18-32(2)31-22)17-30-29(35)20-36-28-9-8-23(24-10-15-37-21-24)16-25(28)19-33-11-13-34(14-12-33)27-6-4-3-5-7-27/h3-10,15-16,18,21H,11-14,17,19-20H2,1-2H3,(H,30,35)
• InChIKey: BOXGLRFIAJSHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(3-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.005316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9758077
• LogD (pH = 7.4): 3.6640275
• Log P: 4.1012983
• 摩尔折射率: 160.7655 cm^3
• 极化性: 57.994316 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.54
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9