N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 390912
• Molecular Formular: C18H21FN6O
• Molecular Mass: 356.3973432
• Monoisotopic Mass: 356.17608754
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN6O/c1-13-10-14(2)25(22-13)9-5-8-20-18(26)17-12-24(23-21-17)11-15-6-3-4-7-16(15)19/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,20,26)
• InChIKey: NGVOIROKIRPZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.964984
• LogD (pH = 7.4): 1.967987
• Log P: 1.9680439
• Molar Refractivity: 119.3495 cm^3
• Polarizability: 35.62653 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: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -5.78
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7