N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-{4-[4-(hydroxymethyl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 624660
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)Cn1ncc(c1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1cnn(c1)CC(=O)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C22H25N5O2/c28-16-18-6-8-19(9-7-18)20-12-24-26(14-20)15-22(29)25-21-10-11-23-27(21)13-17-4-2-1-3-5-17/h1-2,6-12,14,17,28H,3-5,13,15-16H2,(H,25,29)
• InChIKey: WECBIBTVZKRDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-{4-[4-(hydroxymethyl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-2-{4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-{4-[4-(hydroxymethyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.046982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4626565
• LogD (pH = 7.4): 2.462777
• Log P: 2.4627793
• Molar Refractivity: 136.2937 cm^3
• Polarizability: 43.663296 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -4.41
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 7