3-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 733850
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1([nH]nc(c1)CC)C(=O)N[C@H]1C[C@H](N(C1)Cc1ccncc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccncc1)NC(=O)c1[nH]nc(c1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-14-9-16(24-23-14)18(26)22-15-10-17(19(27)21-4-2)25(12-15)11-13-5-7-20-8-6-13/h5-9,15,17H,3-4,10-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,24)/t15-,17-/m0/s1
• InChIKey: FFAYPKHWDDMUOO-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.809477
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.76387584
• LogD (pH = 7.4): 0.01167106
• Log P: 0.04078139
• Molar Refractivity: 103.1552 cm^3
• Polarizability: 39.03187 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 3
• Log P: -1.39
• LOG S: -0.72