N-(4-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase ID: 369179
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1n(cc(n1)c1ccc(NC(=O)C)cc1)C(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H22N6O/c1-12-9-13(2)23(21-12)10-14(3)24-11-18(20-22-24)16-5-7-17(8-6-16)19-15(4)25/h5-9,11,14H,10H2,1-4H3,(H,19,25)
• InChIKey: FHOQCVKOLKWZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,2,3-triazol-4-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2651634
• LogD (pH = 7.4): 2.2680662
• Log P: 2.2681036
• Molar Refractivity: 120.098 cm^3
• Polarizability: 37.379036 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.43
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5