1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 397470
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n[nH]cc2)C)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C17H19ClN4O3/c1-21(10-12-5-6-19-20-12)17(24)11-7-16(23)22(9-11)13-3-4-15(25-2)14(18)8-13/h3-6,8,11H,7,9-10H2,1-2H3,(H,19,20)
• InChIKey: SYOSDJQVJSZSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87753075
• LogD (pH = 7.4): 0.87758833
• Log P: 0.8775891
• Molar Refractivity: 93.6795 cm^3
• Polarizability: 35.776684 Å^3
• Polar Surface Area: 78.53 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: 0.63
• LOG S: -2.38
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5