5-amino-N-[(3S,5S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 766680
• Molecular Formular: C16H24N8O3
• Molecular Mass: 376.41356
• Monoisotopic Mass: 376.19713667
• SMILES: c1(cc([nH]n1)N)C(=O)N[C@H]1C[C@H](N(Cc2nc(no2)CC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)CC)NC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C16H24N8O3/c1-3-13-20-14(27-23-13)8-24-7-9(5-11(24)16(26)18-4-2)19-15(25)10-6-12(17)22-21-10/h6,9,11H,3-5,7-8H2,1-2H3,(H,18,26)(H,19,25)(H3,17,21,22)/t9-,11-/m0/s1
• InChIKey: LMAYYEDHPOVFFQ-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.768088
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.8618812
• LogD (pH = 7.4): -0.80060124
• Log P: -0.797934
• Molar Refractivity: 98.9923 cm^3
• Polarizability: 36.318756 Å^3
• Polar Surface Area: 155.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -2.08
• LOG S: -1.48
• Polar Surface Area: 155.06 Å^2
• Rotatable Bonds: 7