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

• ChemBase ID: 550576
• Molecular Formular: C30H31FN4O4S
• Molecular Mass: 562.6549432
• Monoisotopic Mass: 562.20500471
• SMILES: n1(c(nnc1CNC(=O)c1ccc(C(=O)c2c(ccc(c2)OC)OC)cc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1ccc(cc1)C(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1F)OC
• InChI: InChI=1S/C30H31FN4O4S/c1-19(2)17-35-27(33-34-30(35)40-18-22-7-5-6-8-25(22)31)16-32-29(37)21-11-9-20(10-12-21)28(36)24-15-23(38-3)13-14-26(24)39-4/h5-15,19H,16-18H2,1-4H3,(H,32,37)
• InChIKey: OJGWBMMVCAGFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196958
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.454107
• LogD (pH = 7.4): 5.4541335
• Log P: 5.454134
• Molar Refractivity: 156.3969 cm^3
• Polarizability: 58.679256 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.65
• LOG S: -7.86
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 9