3-amino-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 784568
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C1(C(=O)O)(CN(Cc2c(n3nccc3)ccc(c2)OC)CC1)N
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(C1)(N)C(=O)O)n1cccn1
• InChI: InChI=1S/C16H20N4O3/c1-23-13-3-4-14(20-7-2-6-18-20)12(9-13)10-19-8-5-16(17,11-19)15(21)22/h2-4,6-7,9H,5,8,10-11,17H2,1H3,(H,21,22)
• InChIKey: HYWXNJICLUCTBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6464561
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8395721
• LogD (pH = 7.4): -1.6955897
• Log P: -1.6950641
• Molar Refractivity: 86.0664 cm^3
• Polarizability: 33.805683 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.78
• LOG S: -4.24
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 5