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

• ChemBase编号: 767359
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12c(nn(c1CCC(C2)N1CCN(Cc2c(C#N)cccc2)CC1)CC)C(=O)O
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C22H27N5O2/c1-2-27-20-8-7-18(13-19(20)21(24-27)22(28)29)26-11-9-25(10-12-26)15-17-6-4-3-5-16(17)14-23/h3-6,18H,2,7-13,15H2,1H3,(H,28,29)
• InChIKey: JTGDPQCDEFUAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9648438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.037622556
• LogD (pH = 7.4): -0.040595565
• Log P: 0.036115456
• 摩尔折射率: 123.8885 cm^3
• 极化性: 42.51484 Å^3
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.09
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 5