N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase编号: 383955
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: n1(ncc(c1)CNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)c1c(C)cccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C26H29N5O2/c1-20-8-5-6-12-23(20)31-19-22(18-29-31)17-28-25(32)16-24-26(33)27-13-15-30(24)14-7-11-21-9-3-2-4-10-21/h2-12,18-19,24H,13-17H2,1H3,(H,27,33)(H,28,32)/b11-7+
• InChIKey: DNMUSEQROJDQDA-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC传统名: N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• 别名: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.993188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2519186
• LogD (pH = 7.4): 2.8958488
• Log P: 2.915149
• 摩尔折射率: 131.0175 cm^3
• 极化性: 50.232655 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: 4.02
• LOG S: -5.16
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8