N-[4-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide

• ChemBase ID: 419735
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Cc1ccc(NC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-6-19(25)22-18-9-7-17(8-10-18)12-20(26)21-15(3)13-24-16(4)11-14(2)23-24/h7-11,15H,5-6,12-13H2,1-4H3,(H,21,26)(H,22,25)
• InChIKey: DNPUYHAOWKBUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-({[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• Synonyms: N-[4-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}-2-oxoethyl)phenyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3846679
• LogD (pH = 7.4): 2.3875923
• Log P: 2.38763
• Molar Refractivity: 115.3278 cm^3
• Polarizability: 39.230053 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.63
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8