(3S,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 430351
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-4-22-13(3)9-17(20-22)18(23)21-10-15(16(11-21)19(24)25)14-8-6-5-7-12(14)2/h5-9,15-16H,4,10-11H2,1-3H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: YAXFDSHBXMCGTE-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1-ethyl-5-methylpyrazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.094923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.019225
• LogD (pH = 7.4): -0.6642536
• Log P: 2.4379656
• Molar Refractivity: 106.5942 cm^3
• Polarizability: 35.714165 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.65
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4