(2S,4S)-4-amino-1-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 505972
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: N1(C(=O)Cn2ncc(c2)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C14H23N5O2/c1-9(2)17-14(21)12-4-11(15)7-19(12)13(20)8-18-6-10(3)5-16-18/h5-6,9,11-12H,4,7-8,15H2,1-3H3,(H,17,21)/t11-,12-/m0/s1
• InChIKey: GSRIUJGQPWSOMI-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[2-(4-methylpyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8756151
• LogD (pH = 7.4): -2.6737008
• Log P: -0.9358058
• Molar Refractivity: 89.9354 cm^3
• Polarizability: 30.56328 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.49
• LOG S: -2.23
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4