5-(3-fluorophenoxymethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 340374
• Molecular Formular: C14H13FN6O2
• Molecular Mass: 316.2904232
• Monoisotopic Mass: 316.10840191
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1n[nH]cn1
• InChI: InChI=1S/C14H13FN6O2/c15-9-2-1-3-11(4-9)23-7-10-5-12(20-19-10)14(22)16-6-13-17-8-18-21-13/h1-5,8H,6-7H2,(H,16,22)(H,19,20)(H,17,18,21)
• InChIKey: KCDWQVQLMTXGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxymethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-fluorophenoxymethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.608892
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0633897
• LogD (pH = 7.4): 1.0379866
• Log P: 1.0637974
• Molar Refractivity: 81.503 cm^3
• Polarizability: 29.265188 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.53
• LOG S: -2.36
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 6