N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 584898
• Molecular Formular: C17H19FN6O
• Molecular Mass: 342.3707632
• Monoisotopic Mass: 342.16043748
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H19FN6O/c1-11-21-12(2)24(23-11)8-4-7-19-17(25)15-10-20-22-16(15)13-5-3-6-14(18)9-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,19,25)(H,20,22)
• InChIKey: XRZKBXWERXYFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7713788
• LogD (pH = 7.4): 1.7701937
• Log P: 1.7723799
• Molar Refractivity: 104.7981 cm^3
• Polarizability: 35.17075 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.52
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6