N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2,2-diphenylacetamide

• ChemBase ID: 626702
• Molecular Formular: C27H29N5OS
• Molecular Mass: 471.61706
• Monoisotopic Mass: 471.20928157
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)c1ccccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C(c2ccccc2)c2ccccc2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C27H29N5OS/c1-20(2)18-32-24(30-31-27(32)34-19-21-13-15-28-16-14-21)17-29-26(33)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,25H,17-19H2,1-2H3,(H,29,33)
• InChIKey: RTVIEEVFUZXTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2,2-diphenylacetamide
• IUPAC Traditional name: N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2,2-diphenylacetamide
• Synonyms: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2,2-diphenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.024502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4947968
• LogD (pH = 7.4): 4.6050444
• Log P: 4.6067047
• Molar Refractivity: 139.2426 cm^3
• Polarizability: 53.079247 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -7.15
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 9