5-amino-N-(4-methoxy-3-pentanamidophenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 345264
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(cc([nH]n1)N)C(=O)Nc1cc(NC(=O)CCCC)c(cc1)OC
• Canonical SMILES: CCCCC(=O)Nc1cc(ccc1OC)NC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C16H21N5O3/c1-3-4-5-15(22)19-11-8-10(6-7-13(11)24-2)18-16(23)12-9-14(17)21-20-12/h6-9H,3-5H2,1-2H3,(H,18,23)(H,19,22)(H3,17,20,21)
• InChIKey: OIHXOLUNROIZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(4-methoxy-3-pentanamidophenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-(4-methoxy-3-pentanamidophenyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-[4-methoxy-3-(pentanoylamino)phenyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006445
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6850718
• LogD (pH = 7.4): 1.6748871
• Log P: 1.6852423
• Molar Refractivity: 94.0157 cm^3
• Polarizability: 33.85748 Å^3
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.85
• LOG S: -2.34
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 7