methyl (2S)-1-[2-(4-benzamido-1H-pyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate

• ChemBase ID: 315652
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2ccccc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cn1ncc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H20N4O4/c1-26-18(25)15-8-5-9-22(15)16(23)12-21-11-14(10-19-21)20-17(24)13-6-3-2-4-7-13/h2-4,6-7,10-11,15H,5,8-9,12H2,1H3,(H,20,24)/t15-/m0/s1
• InChIKey: RRHGRWAMYRSCOO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[2-(4-benzamido-1H-pyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-[2-(4-benzamidopyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[4-(benzoylamino)-1H-pyrazol-1-yl]acetyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85299766
• LogD (pH = 7.4): 0.8530144
• Log P: 0.85301465
• Molar Refractivity: 106.3351 cm^3
• Polarizability: 35.78406 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -3.67
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5