2-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetic acid

• ChemBase ID: 795269
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(CC(=O)O)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(C1)CC(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-23-15-4-2-13(3-5-15)17-14(9-18-19-17)11-20-7-6-12(10-20)8-16(21)22/h2-5,9,12H,6-8,10-11H2,1H3,(H,18,19)(H,21,22)
• InChIKey: HYUKSHGLJZOAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetic acid
• IUPAC Traditional name: (1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetic acid
• Synonyms: (1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8798556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74921006
• LogD (pH = 7.4): -0.7438875
• Log P: -0.7421591
• Molar Refractivity: 87.7945 cm^3
• Polarizability: 34.791565 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -4.77
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6