N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 761827
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n(nc1)C)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C26H31N5O2/c1-19-22(17-29-30(19)2)16-28-25(32)15-24-26(33)27-13-14-31(24)18-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,23-24H,13-16,18H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: FIBBIGSYWHWSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.073657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18004254
• LogD (pH = 7.4): 1.7954309
• Log P: 2.1208527
• 摩尔折射率: 140.6707 cm^3
• 极化性: 49.554596 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: 2.96
• LOG S: -3.38
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8