N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-propanamidobenzamide

• ChemBase ID: 754824
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCn1nc(c(c1C)CC)C
• InChI: InChI=1S/C19H26N4O2/c1-5-17-13(3)22-23(14(17)4)11-10-20-19(25)15-8-7-9-16(12-15)21-18(24)6-2/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: FRHMJKSWEPVARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-propanamidobenzamide
• IUPAC Traditional name: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-3-propanamidobenzamide
• Synonyms: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5017772
• LogD (pH = 7.4): 2.5042787
• Log P: 2.5043108
• Molar Refractivity: 111.8988 cm^3
• Polarizability: 37.098354 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.67
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7