5-methyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 553956
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1n(c(cc1C(=O)O)C)c1cc(CN2CCCC2)ccc1
• Canonical SMILES: OC(=O)c1nn(c(c1)C)c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C16H19N3O2/c1-12-9-15(16(20)21)17-19(12)14-6-4-5-13(10-14)11-18-7-2-3-8-18/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,20,21)
• InChIKey: DQTKQZWMXLCEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-3-carboxylic acid
• Synonyms: 5-methyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1217544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08299245
• LogD (pH = 7.4): -0.086325206
• Log P: -0.08209695
• Molar Refractivity: 82.5373 cm^3
• Polarizability: 31.50472 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.01
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4