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

• ChemBase ID: 762542
• Molecular Formular: C23H29FN6O2S
• Molecular Mass: 472.5787632
• Monoisotopic Mass: 472.20567342
• SMILES: n1(c(nnc1CCNC(=O)CCn1nc(cc1C)C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C23H29FN6O2S/c1-16-14-17(2)29(28-16)12-10-22(31)25-11-9-21-26-27-23(33-15-18-6-5-13-32-18)30(21)20-8-4-3-7-19(20)24/h3-4,7-8,14,18H,5-6,9-13,15H2,1-2H3,(H,25,31)
• InChIKey: DTZUZIMULSIWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.755454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3121483
• LogD (pH = 7.4): 2.315166
• Log P: 2.3152046
• Molar Refractivity: 149.9156 cm^3
• Polarizability: 48.815224 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: 1.27
• LOG S: -7.3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 10