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

• ChemBase ID: 698946
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-24-13-4-3-11(7-14(13)25-2)15-12(8-19-20-15)9-21-6-5-17(18,10-21)16(22)23/h3-4,7-8H,5-6,9-10,18H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: ZHNIQKVTITVQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9319939
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.7723359
• LogD (pH = 7.4): -1.6235161
• Log P: -1.6234826
• Molar Refractivity: 92.6195 cm^3
• Polarizability: 37.00449 Å^3
• Polar Surface Area: 113.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.46
• LOG S: -4.19
• Polar Surface Area: 113.7 Å^2
• Rotatable Bonds: 6