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

• ChemBase ID: 475885
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCCn2nncc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C18H22N6O/c1-14-12-15(2)24(21-14)13-16-4-6-17(7-5-16)18(25)19-8-3-10-23-11-9-20-22-23/h4-7,9,11-12H,3,8,10,13H2,1-2H3,(H,19,25)
• InChIKey: AUGDQXUANNLNPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4367157
• LogD (pH = 7.4): 1.4394566
• Log P: 1.4394916
• Molar Refractivity: 119.5051 cm^3
• Polarizability: 35.90405 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.74
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7