N-methyl-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 432869
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c2c1CCCC2)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H31N5O2/c1-28(17-21-19-11-5-6-12-20(19)26-27-21)23(30)16-22-24(31)25-13-15-29(22)14-7-10-18-8-3-2-4-9-18/h2-4,7-10,22H,5-6,11-17H2,1H3,(H,25,31)(H,26,27)/b10-7+
• InChIKey: PELOSZDEBRDECQ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.946461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4595706
• LogD (pH = 7.4): 2.1212249
• Log P: 2.1415887
• 摩尔折射率: 123.1902 cm^3
• 极化性: 46.511993 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.15
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7