N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-3-acetamidopyrrolidine-1-carboxamide

• ChemBase ID: 515319
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: c1(n(nc(c1)C)Cc1cc(Cl)ccc1)NC(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1cc(nn1Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H22ClN5O2/c1-12-8-17(24(22-12)10-14-4-3-5-15(19)9-14)21-18(26)23-7-6-16(11-23)20-13(2)25/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: AIERXSIJFGCLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-3-acetamidopyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-3-acetamidopyrrolidine-1-carboxamide
• Synonyms: 3-(acetylamino)-N-[1-(3-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2713795
• LogD (pH = 7.4): 1.2718596
• Log P: 1.2718664
• Molar Refractivity: 111.5169 cm^3
• Polarizability: 37.875347 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -2.82
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4