3-amino-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 720369
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C1(C(=O)O)(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C16H20N4O2/c1-12-9-14(20-7-2-6-18-20)4-3-13(12)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: UYRJQUQQNGMYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9482332
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.412232
• LogD (pH = 7.4): -1.193098
• Log P: -1.1970932
• Molar Refractivity: 84.6444 cm^3
• Polarizability: 33.047703 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: 1.06
• LOG S: -4.37
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4