4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase ID: 349969
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CC(O)CC)Cc1c([nH]nc1C)C
• Canonical SMILES: CCC(Cn1nc(nc1Cc1c(C)n[nH]c1C)c1ccc(cc1)C(=O)N)O
• InChI: InChI=1S/C19H24N6O2/c1-4-15(26)10-25-17(9-16-11(2)22-23-12(16)3)21-19(24-25)14-7-5-13(6-8-14)18(20)27/h5-8,15,26H,4,9-10H2,1-3H3,(H2,20,27)(H,22,23)
• InChIKey: HESAYVAHEJTRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC Traditional name: 4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxybutyl)-1,2,4-triazol-3-yl}benzamide
• Synonyms: 4-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.840169
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6931746
• LogD (pH = 7.4): 1.6963989
• Log P: 1.6964402
• Molar Refractivity: 126.4513 cm^3
• Polarizability: 38.965145 Å^3
• Polar Surface Area: 122.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.83
• LOG S: -3.45
• Polar Surface Area: 122.71 Å^2
• Rotatable Bonds: 7