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

• ChemBase ID: 316642
• Molecular Formular: C18H21FN6O
• Molecular Mass: 356.3973432
• Monoisotopic Mass: 356.17608754
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(C(c1c([nH]nc1C)C)C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN6O/c1-11-17(12(2)21-20-11)13(3)24(4)18(26)16-10-25(23-22-16)9-14-7-5-6-8-15(14)19/h5-8,10,13H,9H2,1-4H3,(H,20,21)
• InChIKey: UGSZCUWOMXMTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3447018
• LogD (pH = 7.4): 2.3473773
• Log P: 2.3474114
• Molar Refractivity: 109.1072 cm^3
• Polarizability: 35.623104 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -4.53
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5