2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-[(1-phenylcyclopentyl)methyl]acetamide

• ChemBase编号: 363473
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C26H30N4O3/c1-33-23-12-6-5-9-20(23)15-24(31)29-22-16-28-30(17-22)18-25(32)27-19-26(13-7-8-14-26)21-10-3-2-4-11-21/h2-6,9-12,16-17H,7-8,13-15,18-19H2,1H3,(H,27,32)(H,29,31)
• InChIKey: AOOCVALEVACWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-[(1-phenylcyclopentyl)methyl]acetamide
• IUPAC传统名: 2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}-N-[(1-phenylcyclopentyl)methyl]acetamide
• 别名: 2-(2-methoxyphenyl)-N-[1-(2-oxo-2-{[(1-phenylcyclopentyl)methyl]amino}ethyl)-1H-pyrazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.703576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3917036
• LogD (pH = 7.4): 3.3917003
• Log P: 3.391721
• 摩尔折射率: 139.4501 cm^3
• 极化性: 48.931576 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 3.9
• LOG S: -5.93
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8