3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide

• ChemBase ID: 454522
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1c(cc([nH]1)CN(C(=O)CCn1c(ncc1)CC)C)c1ccccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-3-18-20-10-12-24(18)11-9-19(25)23(2)14-16-13-17(22-21-16)15-7-5-4-6-8-15/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H,21,22)
• InChIKey: VVBOYKDBIJMLNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]propanamide
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2451075
• LogD (pH = 7.4): 2.0422502
• Log P: 2.239192
• Molar Refractivity: 98.3184 cm^3
• Polarizability: 38.51886 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -2.97
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7