N-[3-(1H-imidazol-1-yl)propyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 467393
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCCn1cncc1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C17H19N5O/c1-13-3-5-14(6-4-13)15-11-16(21-20-15)17(23)19-7-2-9-22-10-8-18-12-22/h3-6,8,10-12H,2,7,9H2,1H3,(H,19,23)(H,20,21)
• InChIKey: MHVGWYASLXPQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2522781
• LogD (pH = 7.4): 1.7096075
• Log P: 1.785131
• Molar Refractivity: 90.2093 cm^3
• Polarizability: 34.61684 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.9
• LOG S: -2.23
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6