5-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid

• ChemBase ID: 636254
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCCC(C1)c1ccn[nH]1)c([nH]2)C(=O)O
• InChI: InChI=1S/C19H22N4O2/c1-12-4-5-17-14(9-12)15(18(21-17)19(24)25)11-23-8-2-3-13(10-23)16-6-7-20-22-16/h4-7,9,13,21H,2-3,8,10-11H2,1H3,(H,20,22)(H,24,25)
• InChIKey: PGBFYIJAPORMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-3-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid
• Synonyms: 5-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1991968
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16916384
• LogD (pH = 7.4): -0.16905922
• Log P: -0.16796428
• Molar Refractivity: 98.1908 cm^3
• Polarizability: 37.79547 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.9
• LOG S: -4.14
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4