2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2-(pyrrolidin-1-yl)acetic acid

• ChemBase ID: 693355
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C(N1CCCC1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C(N1CCCC1)C(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-23-15-6-4-13(5-7-15)11-20-12-14(10-18-20)16(17(21)22)19-8-2-3-9-19/h4-7,10,12,16H,2-3,8-9,11H2,1H3,(H,21,22)
• InChIKey: ZAWKHKLWQRWWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2-(pyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: {1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}(pyrrolidin-1-yl)acetic acid
• Synonyms: [1-(4-methoxybenzyl)-1H-pyrazol-4-yl](pyrrolidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.378376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7248633
• LogD (pH = 7.4): -0.73150265
• Log P: -0.72486866
• Molar Refractivity: 97.9508 cm^3
• Polarizability: 33.370815 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -4.87
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6