N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 435649
• Molecular Formular: C22H27FN6O2S
• Molecular Mass: 458.5521832
• Monoisotopic Mass: 458.19002335
• SMILES: n1(c(nnc1CCNC(=O)CCn1nc(cc1)C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C22H27FN6O2S/c1-16-9-12-28(27-16)13-10-21(30)24-11-8-20-25-26-22(32-15-17-5-4-14-31-17)29(20)19-7-3-2-6-18(19)23/h2-3,6-7,9,12,17H,4-5,8,10-11,13-15H2,1H3,(H,24,30)
• InChIKey: VHXOEZBNYGAQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.114543
• LogD (pH = 7.4): 2.1156294
• Log P: 2.1156433
• Molar Refractivity: 144.7659 cm^3
• Polarizability: 47.057125 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.0
• LOG S: -6.66
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 10