(2S,4S)-4-amino-N-methyl-1-(1-propyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 823257
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: N1(C(=O)c2n(ncc2)CCC)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C13H21N5O2/c1-3-6-18-10(4-5-16-18)13(20)17-8-9(14)7-11(17)12(19)15-2/h4-5,9,11H,3,6-8,14H2,1-2H3,(H,15,19)/t9-,11-/m0/s1
• InChIKey: DBFCQHZQAGYBAQ-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-(1-propyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-(2-propylpyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-methyl-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.271459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.183329
• LogD (pH = 7.4): -2.9812346
• Log P: -1.2436792
• Molar Refractivity: 86.0485 cm^3
• Polarizability: 28.52599 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: -2.93
• LOG S: -0.04
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4