2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 368164
• 分子式: C26H35N5O2S
• 平均质量: 481.6534
• 单一同位素质量: 481.25114639
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H35N5O2S/c1-21-16-22(2)31(27-21)20-26(32)30-11-9-29(10-12-30)13-14-33-24-7-4-6-23(17-24)18-28(3)19-25-8-5-15-34-25/h4-8,15-17H,9-14,18-20H2,1-3H3
• InChIKey: QXWXSMPNHXIMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-{4-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[3-(2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0063279
• LogD (pH = 7.4): 1.8546371
• Log P: 2.9203506
• 摩尔折射率: 149.0503 cm^3
• 极化性: 52.96059 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.23
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 10