3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase ID: 780479
• Molecular Formular: C26H29FN6OS
• Molecular Mass: 492.6114632
• Monoisotopic Mass: 492.2107588
• SMILES: n1(c(nnc1CNC(=O)c1cc(n2nc(cc2C)C)ccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc(c2)n2nc(cc2C)C)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C26H29FN6OS/c1-17(2)15-32-24(29-30-26(32)35-16-21-8-5-6-11-23(21)27)14-28-25(34)20-9-7-10-22(13-20)33-19(4)12-18(3)31-33/h5-13,17H,14-16H2,1-4H3,(H,28,34)
• InChIKey: MFXZNLCZEFNJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]benzamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.725532
• LogD (pH = 7.4): 4.7268567
• Log P: 4.7268734
• Molar Refractivity: 140.9979 cm^3
• Polarizability: 52.577595 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.23
• LOG S: -8.6
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8