(2S,4S)-4-(5-methyl-1-propyl-1H-pyrazole-4-amido)pyrrolidine-2-carboxylic acid

• ChemBase ID: 492696
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: c1(c(n(nc1)CCC)C)C(=O)N[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C13H20N4O3/c1-3-4-17-8(2)10(7-15-17)12(18)16-9-5-11(13(19)20)14-6-9/h7,9,11,14H,3-6H2,1-2H3,(H,16,18)(H,19,20)/t9-,11-/m0/s1
• InChIKey: HBSYYHSUMVUVHS-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(5-methyl-1-propyl-1H-pyrazole-4-amido)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(5-methyl-1-propylpyrazole-4-amido)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.76791227
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.643524
• LogD (pH = 7.4): -2.643784
• Log P: -2.6434667
• Molar Refractivity: 84.4797 cm^3
• Polarizability: 27.784307 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.07
• LOG S: -4.57
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5