N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 792714
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c(n(nc1)C)C)CNC(=O)CC1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C22H29N5O3/c1-16-18(15-25-26(16)2)14-24-21(28)13-19-22(29)23-10-12-27(19)11-6-8-17-7-4-5-9-20(17)30-3/h4-9,15,19H,10-14H2,1-3H3,(H,23,29)(H,24,28)/b8-6+
• InChIKey: JVAAMDHXVFCVMO-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.718506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34592375
• LogD (pH = 7.4): 0.776177
• Log P: 0.7856591
• 摩尔折射率: 128.1309 cm^3
• 极化性: 44.240173 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.71
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7