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

• ChemBase ID: 632635
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c12c(nn(c1CCC(C2)N1CCOCC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C15H23N3O3/c1-2-5-18-13-4-3-11(17-6-8-21-9-7-17)10-12(13)14(16-18)15(19)20/h11H,2-10H2,1H3,(H,19,20)
• InChIKey: YGZSVMUGGZOYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-(morpholin-4-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-morpholin-4-yl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9036772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.064396
• LogD (pH = 7.4): -1.4907092
• Log P: -1.0572492
• Molar Refractivity: 91.1027 cm^3
• Polarizability: 30.297306 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -1.96
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4