methyl (2S,4R)-1-benzyl-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 600020
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)Cc2ccccc2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C25H28N4O3/c1-17-12-18(2)29(27-17)22-11-7-10-20(13-22)24(30)26-21-14-23(25(31)32-3)28(16-21)15-19-8-5-4-6-9-19/h4-13,21,23H,14-16H2,1-3H3,(H,26,30)/t21-,23+/m1/s1
• InChIKey: IZPJKYZGJZLFAU-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-benzyl-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-benzyl-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-benzyl-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.411398
• LogD (pH = 7.4): 2.9764361
• Log P: 2.9914653
• Molar Refractivity: 123.9333 cm^3
• Polarizability: 47.807278 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.04
• LOG S: -5.91
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6