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

• ChemBase ID: 668619
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-2-6-15-11-17(22-21-15)18(24)19-10-9-14-12-20-23(13-14)16-7-4-3-5-8-16/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,19,24)(H,21,22)
• InChIKey: XTWUFGFZGBDDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.646987
• LogD (pH = 7.4): 2.6454828
• Log P: 2.6471748
• Molar Refractivity: 95.1467 cm^3
• Polarizability: 35.771793 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -3.15
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7