1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 572377
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3c(ccs3)C)C2)C(=O)NC)c(nn(c1)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1sccc1C)NC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C18H25N5O2S/c1-11-5-6-26-16(11)10-23-8-13(7-15(23)18(25)19-3)20-17(24)14-9-22(4)21-12(14)2/h5-6,9,13,15H,7-8,10H2,1-4H3,(H,19,25)(H,20,24)/t13-,15+/m1/s1
• InChIKey: MFEGMQGDYNPFDF-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.581152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6403808
• LogD (pH = 7.4): 0.6964725
• Log P: 0.8310877
• Molar Refractivity: 113.2062 cm^3
• Polarizability: 38.44674 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.03
• LOG S: -3.22
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5