5-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 684659
• Molecular Formular: C18H30N6O3
• Molecular Mass: 378.4692
• Monoisotopic Mass: 378.23793885
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cc([nH]n2)N)C1)C(=O)C(C)(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C(C)(C)C)NC(=O)c1n[nH]c(c1)N)CC
• InChI: InChI=1S/C18H30N6O3/c1-6-23(7-2)16(26)13-8-11(10-24(13)17(27)18(3,4)5)20-15(25)12-9-14(19)22-21-12/h9,11,13H,6-8,10H2,1-5H3,(H,20,25)(H3,19,21,22)/t11-,13-/m0/s1
• InChIKey: MIRGIJHVARVWEB-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: (4S)-4-{[(5-amino-1H-pyrazol-3-yl)carbonyl]amino}-1-(2,2-dimethylpropanoyl)-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.768031
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.03511246
• LogD (pH = 7.4): 0.033391315
• Log P: 0.035203725
• Molar Refractivity: 102.8042 cm^3
• Polarizability: 38.659367 Å^3
• Polar Surface Area: 124.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.07
• LOG S: -2.36
• Polar Surface Area: 124.42 Å^2
• Rotatable Bonds: 6