N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 485316
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n1n(c(cc1CNC(=O)CC1N(CC(c2ccccc2)c2ccccc2)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C26H31N5O2/c1-19-15-22(29-30(19)2)17-28-25(32)16-24-26(33)27-13-14-31(24)18-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,15,23-24H,13-14,16-18H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: CJTPEIJGXUKGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.830239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28409827
• LogD (pH = 7.4): 1.8890455
• Log P: 2.2023246
• 摩尔折射率: 140.1485 cm^3
• 极化性: 49.555367 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.44
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8