5-[(furan-3-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 490750
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cocc1)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cocc1)C(=O)O
• InChI: InChI=1S/C16H21N3O3/c1-2-6-19-14-4-3-12(17-9-11-5-7-22-10-11)8-13(14)15(18-19)16(20)21/h5,7,10,12,17H,2-4,6,8-9H2,1H3,(H,20,21)
• InChIKey: GQSVDADPEYNQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(furan-3-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-[(furan-3-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-[(3-furylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0532722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12881814
• LogD (pH = 7.4): -0.13472955
• Log P: -0.12813874
• Molar Refractivity: 93.8595 cm^3
• Polarizability: 31.258022 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -2.96
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6