(3S,4R)-4-(2-methoxyphenyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 606761
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H23N3O4/c1-12(2)22-9-13(8-20-22)18(23)21-10-15(16(11-21)19(24)25)14-6-4-5-7-17(14)26-3/h4-9,12,15-16H,10-11H2,1-3H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: DEYBBVHTJWSNDW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1-isopropylpyrazole-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7095692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19265248
• LogD (pH = 7.4): -1.7040248
• Log P: 1.5980363
• Molar Refractivity: 107.6573 cm^3
• Polarizability: 36.565166 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.74
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5