4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 785144
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C16H19N3O3/c1-11-4-2-3-5-13(11)16(22)6-7-19(10-16)9-12-8-17-18-14(12)15(20)21/h2-5,8,22H,6-7,9-10H2,1H3,(H,17,18)(H,20,21)
• InChIKey: SHSPWDJRKKSODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7990532
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0491064
• LogD (pH = 7.4): -1.0690751
• Log P: -1.0492043
• Molar Refractivity: 83.5746 cm^3
• Polarizability: 31.468369 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.44
• LOG S: -1.77
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 4