N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 829699
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H21N5O/c1-3-4-15-11-17(22-21-15)18(24)20-12-14-5-7-16(8-6-14)23-10-9-19-13(23)2/h5-11H,3-4,12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: QJQOLHRIKDLIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.05
• LOG S: -3.31
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.2065897
• LogD (pH = 7.4): 2.0229962
• Log P: 2.1589243
• Molar Refractivity: 104.4191 cm^3
• Polarizability: 35.700443 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.794162
• H Acceptors: 3
• H Donor: 2