3-(2-hydroxyphenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 642496
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1O)CCCc1nccn1C
• InChI: InChI=1S/C18H21N5O2/c1-22-11-9-19-17(22)8-5-10-23(2)18(25)15-12-14(20-21-15)13-6-3-4-7-16(13)24/h3-4,6-7,9,11-12,24H,5,8,10H2,1-2H3,(H,20,21)
• InChIKey: TXKHAEBKUWTZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.806932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91967034
• LogD (pH = 7.4): 1.5983195
• Log P: 1.6534532
• Molar Refractivity: 96.4853 cm^3
• Polarizability: 37.06597 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.62
• LOG S: -1.88
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6