N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 476032
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1([nH]nc(c1)C)C(=O)N[C@@H]1C[C@H](N(Cc2sc(cc2)C)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H25N5O2S/c1-4-19-18(25)16-8-13(20-17(24)15-7-11(2)21-22-15)9-23(16)10-14-6-5-12(3)26-14/h5-7,13,16H,4,8-10H2,1-3H3,(H,19,25)(H,20,24)(H,21,22)/t13-,16+/m1/s1
• InChIKey: OMBCCJUGAOKAEH-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872536
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.26453
• LogD (pH = 7.4): 1.0038966
• Log P: 1.1166601
• Molar Refractivity: 102.6314 cm^3
• Polarizability: 38.529537 Å^3
• Polar Surface Area: 90.12 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: -0.29
• LOG S: -3.0
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6