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

• ChemBase ID: 563577
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1([nH]nc(c1)CC)C(=O)N[C@H]1C[C@H](N(Cc2cscc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccsc1)NC(=O)c1[nH]nc(c1)CC
• InChI: InChI=1S/C18H25N5O2S/c1-3-13-7-15(22-21-13)17(24)20-14-8-16(18(25)19-4-2)23(10-14)9-12-5-6-26-11-12/h5-7,11,14,16H,3-4,8-10H2,1-2H3,(H,19,25)(H,20,24)(H,21,22)/t14-,16-/m0/s1
• InChIKey: STFQTTILURZGJN-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.809545
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.07006764
• LogD (pH = 7.4): 0.99395645
• Log P: 1.0388957
• Molar Refractivity: 102.4179 cm^3
• Polarizability: 38.604355 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.22
• LOG S: -3.06
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7