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

• ChemBase ID: 475118
• Molecular Formular: C21H29FN4OS
• Molecular Mass: 404.5445632
• Monoisotopic Mass: 404.20461079
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)CC2CCCC2)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C21H29FN4OS/c1-15(2)13-26-19(12-23-20(27)11-16-7-3-4-8-16)24-25-21(26)28-14-17-9-5-6-10-18(17)22/h5-6,9-10,15-16H,3-4,7-8,11-14H2,1-2H3,(H,23,27)
• InChIKey: XYSBUVNXOWZUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3134565
• LogD (pH = 7.4): 4.3134828
• Log P: 4.313484
• Molar Refractivity: 113.4008 cm^3
• Polarizability: 42.930058 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -6.23
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8