2,4-dimethyl-N-[1-(4-{[3-(morpholin-4-yl)propyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]benzamide

• ChemBase ID: 365658
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCCCN2CCOCC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C26H31N5O3/c1-19-4-9-24(20(2)16-19)26(33)29-22-17-28-31(18-22)23-7-5-21(6-8-23)25(32)27-10-3-11-30-12-14-34-15-13-30/h4-9,16-18H,3,10-15H2,1-2H3,(H,27,32)(H,29,33)
• InChIKey: DQPDUTACGXIUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-[1-(4-{[3-(morpholin-4-yl)propyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-[1-(4-{[3-(morpholin-4-yl)propyl]carbamoyl}phenyl)pyrazol-4-yl]benzamide
• Synonyms: 2,4-dimethyl-N-{1-[4-({[3-(4-morpholinyl)propyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5963011
• LogD (pH = 7.4): 2.9647307
• Log P: 3.1122122
• Molar Refractivity: 135.9697 cm^3
• Polarizability: 50.75661 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.34
• LOG S: -5.65
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8