3-(3-fluorophenyl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 684101
• Molecular Formular: C21H19FN6O
• Molecular Mass: 390.4135632
• Monoisotopic Mass: 390.16043748
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C21H19FN6O/c22-17-8-4-7-16(11-17)20-18(12-24-27-20)21(29)26-19(15-5-2-1-3-6-15)9-10-28-14-23-13-25-28/h1-8,11-14,19H,9-10H2,(H,24,27)(H,26,29)
• InChIKey: MVXAANMCPNQAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-fluorophenyl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.649292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9144866
• LogD (pH = 7.4): 2.9123604
• Log P: 2.914785
• Molar Refractivity: 120.0158 cm^3
• Polarizability: 41.215263 Å^3
• Polar Surface Area: 88.49 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: 2.54
• LOG S: -4.21
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7