5-(4-methylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 548232
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCn1nccc1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C16H17N5O/c1-12-3-5-13(6-4-12)14-11-15(20-19-14)16(22)17-8-10-21-9-2-7-18-21/h2-7,9,11H,8,10H2,1H3,(H,17,22)(H,19,20)
• InChIKey: DMMBNXOQDCQCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(4-methylphenyl)-N-[2-(pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(4-methylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.099246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0475843
• LogD (pH = 7.4): 2.039441
• Log P: 2.0478253
• Molar Refractivity: 96.3958 cm^3
• Polarizability: 32.76752 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -2.25
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5