N-[(3R,5S)-5-(methylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 731889
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H]1C[C@H](N(Cc2cscc2)C1)C(=O)NC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@H]1CN([C@@H](C1)C(=O)NC)Cc1cscc1
• InChI: InChI=1S/C18H25N5O2S/c1-3-4-13-7-15(22-21-13)17(24)20-14-8-16(18(25)19-2)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+/m1/s1
• InChIKey: BELLZHZKVLSMKT-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.79363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.207349
• LogD (pH = 7.4): 1.0866705
• Log P: 1.1266565
• Molar Refractivity: 102.2703 cm^3
• Polarizability: 38.604313 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