5-(piperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 453355
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c12c(nn(c1CCC(C2)N1CCCCC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C16H25N3O2/c1-2-8-19-14-7-6-12(18-9-4-3-5-10-18)11-13(14)15(17-19)16(20)21/h12H,2-11H2,1H3,(H,20,21)
• InChIKey: GGAVGCNGDWNUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(piperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-piperidin-1-yl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.899586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.018983372
• LogD (pH = 7.4): -0.02519508
• Log P: -0.018563308
• 摩尔折射率: 94.1702 cm^3
• 极化性: 31.414427 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.36
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4