4-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 585201
• Molecular Formular: C15H15FN4O2
• Molecular Mass: 302.3036032
• Monoisotopic Mass: 302.11790396
• SMILES: c1(c(c[nH]n1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)C(=O)O
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H15FN4O2/c1-20(7-10-6-17-19-14(10)15(21)22)8-12-5-9-4-11(16)2-3-13(9)18-12/h2-6,18H,7-8H2,1H3,(H,17,19)(H,21,22)
• InChIKey: JKUUUCPOQICYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8838913
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5795511
• LogD (pH = 7.4): -0.7184079
• Log P: -0.5798835
• Molar Refractivity: 80.9653 cm^3
• Polarizability: 30.984962 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -2.67
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5