3-amino-1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 839314
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1(ncc(c1)CN1CC(C(=O)O)(CC1)N)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H22N4O2/c1-12-3-4-15(7-13(12)2)21-10-14(8-19-21)9-20-6-5-17(18,11-20)16(22)23/h3-4,7-8,10H,5-6,9,11,18H2,1-2H3,(H,22,23)
• InChIKey: MCTPUAXMKPRCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3692783
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52985656
• LogD (pH = 7.4): -0.45526934
• Log P: -0.45200738
• Molar Refractivity: 89.6856 cm^3
• Polarizability: 34.810528 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -5.09
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4