4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

• ChemBase ID: 861852
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCn2nncc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C17H20N6O/c1-13-12-14(2)23(20-13)16-6-4-15(5-7-16)17(24)18-8-3-10-22-11-9-19-21-22/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,18,24)
• InChIKey: REURYRDZXBXYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[3-(1,2,3-triazol-1-yl)propyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3716545
• LogD (pH = 7.4): 1.3729603
• Log P: 1.372977
• Molar Refractivity: 104.3508 cm^3
• Polarizability: 34.81295 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -2.93
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6