1-ethyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 486830
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)C/C=C/c1ccccc1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)C/C=C/c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H30N4O2/c1-2-27-21-11-10-19(17-20(21)22(24-27)23(28)29)26-15-13-25(14-16-26)12-6-9-18-7-4-3-5-8-18/h3-9,19H,2,10-17H2,1H3,(H,28,29)/b9-6+
• InChIKey: AFVWBYUUNTYKQY-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Log P: 0.7896768
• 摩尔折射率: 128.4855 cm^3
• 极化性: 44.1993 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.3617926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79000515
• LogD (pH = 7.4): 0.7441987

Provided by Chembridge

• Log P: 2.14
• LOG S: -3.9
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1