3-amino-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 647392
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C1(C(=O)O)(CN(Cc2cc(Cn3nccc3)ccc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C16H20N4O2/c17-16(15(21)22)5-8-19(12-16)10-13-3-1-4-14(9-13)11-20-7-2-6-18-20/h1-4,6-7,9H,5,8,10-12,17H2,(H,21,22)
• InChIKey: ZCJVFKOFWAWNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3719405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7148564
• LogD (pH = 7.4): -1.5410849
• Log P: -1.5424767
• Molar Refractivity: 94.7575 cm^3
• Polarizability: 32.372463 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -3.84
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 5