N-cyclopentyl-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide

• ChemBase编号: 578156
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 437.21369825
• SMILES: n1(nc(cc1C)C)CC(=O)N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H31N3O2S/c1-19-15-20(2)28(26-19)18-25(29)27(22-8-3-4-9-22)17-21-7-5-10-23(16-21)30-13-12-24-11-6-14-31-24/h5-7,10-11,14-16,22H,3-4,8-9,12-13,17-18H2,1-2H3
• InChIKey: XARBLUMPTDDFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• 别名: N-cyclopentyl-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.695432
• LogD (pH = 7.4): 4.697918
• Log P: 4.6979494
• 摩尔折射率: 136.2597 cm^3
• 极化性: 47.985138 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 5.58
• LOG S: -7.38
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9