5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 721154
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)N2[C@H](COC)CCC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O3/c1-22-11-13-6-4-8-20(13)17(21)16-10-15(18-19-16)12-5-3-7-14(9-12)23-2/h3,5,7,9-10,13H,4,6,8,11H2,1-2H3,(H,18,19)/t13-/m0/s1
• InChIKey: ZBSBKHVIEKIGES-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-(3-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(3-methoxyphenyl)-2H-pyrazole
• Synonyms: 5-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-3-(3-methoxyphenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.325935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7893369
• LogD (pH = 7.4): 1.7844223
• Log P: 1.7894168
• Molar Refractivity: 87.9768 cm^3
• Polarizability: 34.453526 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -2.84
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5