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

• ChemBase ID: 355026
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1[nH]nc(c1)c1ccccc1O)Cn1cncc1
• InChI: InChI=1S/C17H19N5O2/c1-2-12(10-22-8-7-18-11-22)19-17(24)15-9-14(20-21-15)13-5-3-4-6-16(13)23/h3-9,11-12,23H,2,10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: LTJAVJWARXJRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.817403
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3156
• LogD (pH = 7.4): 1.7639209
• Log P: 1.847282
• Molar Refractivity: 91.2264 cm^3
• Polarizability: 35.305717 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.06
• LOG S: -2.35
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6