4-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]formamido}-N,N-dimethylbutanamide

• ChemBase ID: 830777
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCC(=O)N(C)C
• InChI: InChI=1S/C17H22N4O3/c1-21(2)16(22)5-4-10-18-17(23)15-11-14(19-20-15)12-6-8-13(24-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: WFGNFAHLDYGQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]formamido}-N,N-dimethylbutanamide
• IUPAC Traditional name: 4-{[5-(4-methoxyphenyl)-2H-pyrazol-3-yl]formamido}-N,N-dimethylbutanamide
• Synonyms: N-[4-(dimethylamino)-4-oxobutyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7911496
• LogD (pH = 7.4): 0.7875482
• Log P: 0.79121846
• Molar Refractivity: 91.98 cm^3
• Polarizability: 35.698067 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.29
• LOG S: -2.67
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7