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

• ChemBase ID: 852198
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-5-23-14(4)18(13(3)21-23)19(24)22-10-16(17(11-22)20(25)26)15-9-7-6-8-12(15)2/h6-9,16-17H,5,10-11H2,1-4H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: KBCOWWNPLBOQHP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1382947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7896205
• LogD (pH = 7.4): -0.90177226
• Log P: 2.023153
• Molar Refractivity: 111.5577 cm^3
• Polarizability: 37.46848 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: 2.21
• LOG S: -3.68
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4