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

• ChemBase ID: 584156
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)(c1cnccc1)O)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)(O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C21H28N4O3/c1-2-10-25-18-6-5-16(13-17(18)19(23-25)20(26)27)24-11-7-21(28,8-12-24)15-4-3-9-22-14-15/h3-4,9,14,16,28H,2,5-8,10-13H2,1H3,(H,26,27)
• InChIKey: DIMBTCZRDAWIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9189277
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1460512
• LogD (pH = 7.4): -1.1404855
• Log P: -1.1275536
• Molar Refractivity: 118.0978 cm^3
• Polarizability: 40.733067 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.37
• LOG S: -2.32
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 5