1-ethyl-N-(1H-imidazol-2-ylmethyl)-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 833958
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1ncc[nH]1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ncc[nH]1)CC(C)C
• InChI: InChI=1S/C14H21N5O/c1-4-19-12(8-11(18-19)7-10(2)3)14(20)17-9-13-15-5-6-16-13/h5-6,8,10H,4,7,9H2,1-3H3,(H,15,16)(H,17,20)
• InChIKey: TWHMYCXILACTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(1H-imidazol-2-ylmethyl)-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(1H-imidazol-2-ylmethyl)-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: 1-ethyl-N-(1H-imidazol-2-ylmethyl)-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.604988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36152738
• LogD (pH = 7.4): 0.9698716
• Log P: 0.9948946
• Molar Refractivity: 88.825 cm^3
• Polarizability: 29.128841 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: 0.56
• LOG S: -1.69
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6