N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 319634
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(ncc(c1)CNC(=O)CC1N(CC(C)C)CCNC1=O)c1c(C)cccc1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)13-25-9-8-22-21(28)19(25)10-20(27)23-11-17-12-24-26(14-17)18-7-5-4-6-16(18)3/h4-7,12,14-15,19H,8-11,13H2,1-3H3,(H,22,28)(H,23,27)
• InChIKey: IDUXUDVYTLWHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.052115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05675567
• LogD (pH = 7.4): 1.5307666
• Log P: 1.8250632
• 摩尔折射率: 109.8305 cm^3
• 极化性: 42.636375 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -2.92
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6