1-(3-chloro-4-methoxyphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 358346
• Molecular Formular: C18H21ClN4O4
• Molecular Mass: 392.83674
• Monoisotopic Mass: 392.12513285
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n[nH]c(c1)COC)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CN(C(=O)C1)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C18H21ClN4O4/c1-26-10-13-6-12(21-22-13)8-20-18(25)11-5-17(24)23(9-11)14-3-4-16(27-2)15(19)7-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: PFNXTNUIRNZAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-(3-chloro-4-methoxyphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44965243
• LogD (pH = 7.4): 0.44967157
• Log P: 0.4496909
• Molar Refractivity: 100.2274 cm^3
• Polarizability: 38.335846 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.44
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 7