N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 322385
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1(c(ncc1)CC)CCCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H23N5O/c1-2-18-20-10-13-23(18)11-4-8-21-19(25)17-7-3-6-16(14-17)15-24-12-5-9-22-24/h3,5-7,9-10,12-14H,2,4,8,11,15H2,1H3,(H,21,25)
• InChIKey: PIELDMOPDDUECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99578667
• LogD (pH = 7.4): 1.792356
• Log P: 1.9903826
• Molar Refractivity: 109.4226 cm^3
• Polarizability: 36.85803 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -2.62
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8