1-(2-phenylethyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 460627
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C18H22N6O/c1-15(8-12-23-11-5-10-19-23)20-18(25)17-14-24(22-21-17)13-9-16-6-3-2-4-7-16/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H,20,25)
• InChIKey: DJLFXFBPXCWZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-phenylethyl)-N-[4-(pyrazol-1-yl)butan-2-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.845428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1995103
• LogD (pH = 7.4): 2.1996312
• Log P: 2.1996467
• Molar Refractivity: 118.5657 cm^3
• Polarizability: 35.999428 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -5.17
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8