5-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 568888
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c12c(nn(c1CCC(C2)N1CCN(Cc2c(F)cccc2)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCN(CC1)Cc1ccccc1F)C(=O)O
• InChI: InChI=1S/C22H27FN4O2/c1-2-9-27-20-8-7-17(14-18(20)21(24-27)22(28)29)26-12-10-25(11-13-26)15-16-5-3-4-6-19(16)23/h2-6,17H,1,7-15H2,(H,28,29)
• InChIKey: OFMUKVAXVRVSFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0262554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.698471
• LogD (pH = 7.4): 0.6209399
• Log P: 0.6968602
• 摩尔折射率: 122.7974 cm^3
• 极化性: 42.028057 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.64
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6