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

• ChemBase ID: 402244
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C18H21N5O/c1-3-14-5-7-15(8-6-14)16-13-17(21-20-16)18(24)22(2)11-12-23-10-4-9-19-23/h4-10,13H,3,11-12H2,1-2H3,(H,20,21)
• InChIKey: ZYTAFZVKKBAJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.410654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.715865
• LogD (pH = 7.4): 2.7119546
• Log P: 2.71607
• Molar Refractivity: 105.8935 cm^3
• Polarizability: 36.458374 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.83
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6