1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 842620
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c12c(nn(c1CCC(C2)N1CCN(Cc2ncccc2)CC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C21H29N5O2/c1-2-9-26-19-7-6-17(14-18(19)20(23-26)21(27)28)25-12-10-24(11-13-25)15-16-5-3-4-8-22-16/h3-5,8,17H,2,6-7,9-15H2,1H3,(H,27,28)
• InChIKey: ZGRJVYCWGSNCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8814063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.44158462
• LogD (pH = 7.4): -0.52041686
• Log P: -0.43656301
• Molar Refractivity: 120.0118 cm^3
• Polarizability: 41.6288 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.49
• LOG S: -1.11
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6