2-(1H-imidazol-2-yl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}benzamide

• ChemBase ID: 480945
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1(ncc(c1)CN(C(=O)c1c(c2ncc[nH]2)cccc1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1ncc[nH]1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H21N5O/c1-13(2)23-12-14(10-21-23)11-22(3)18(24)16-7-5-4-6-15(16)17-19-8-9-20-17/h4-10,12-13H,11H2,1-3H3,(H,19,20)
• InChIKey: UYBVSDQPHPMSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methylbenzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5375681
• LogD (pH = 7.4): 2.0843146
• Log P: 2.1032546
• Molar Refractivity: 115.6696 cm^3
• Polarizability: 35.767982 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -3.0
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5