N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 499492
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3ccc(cc3)C)CCNC1=O)CCC2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H27N5O2/c1-14-5-7-15(8-6-14)13-26-10-9-22-21(28)19(26)11-20(27)23-12-18-16-3-2-4-17(16)24-25-18/h5-8,19H,2-4,9-13H2,1H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: ZQNYZIGCSQGTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.747058
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.31378362
• LogD (pH = 7.4): 1.322456
• Log P: 1.3768498
• 摩尔折射率: 108.4151 cm^3
• 极化性: 41.081688 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.97
• LOG S: -2.36
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6