N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 591316
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)Cn1cccn1)C1CCCC1
• InChI: InChI=1S/C23H27N3O3S/c1-28-21-10-9-18(14-22(21)29-17-20-8-4-13-30-20)15-26(19-6-2-3-7-19)23(27)16-25-12-5-11-24-25/h4-5,8-14,19H,2-3,6-7,15-17H2,1H3
• InChIKey: SJPFFBHPOAEJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9205732
• LogD (pH = 7.4): 3.9206843
• Log P: 3.9206855
• 摩尔折射率: 128.1163 cm^3
• 极化性: 45.228737 Å^3
• 极化表面积: 56.59 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: 4.04
• LOG S: -5.3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8