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

• ChemBase ID: 649949
• Molecular Formular: C26H33N5OS
• Molecular Mass: 463.63812
• Monoisotopic Mass: 463.2405817
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)C1CCCC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C(c2ccccc2)C2CCCC2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C26H33N5OS/c1-19(2)17-31-23(29-30-26(31)33-18-20-12-14-27-15-13-20)16-28-25(32)24(22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-15,19,22,24H,6-7,10-11,16-18H2,1-2H3,(H,28,32)
• InChIKey: HLMHMASXJHNZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.517992
• LogD (pH = 7.4): 4.62824
• Log P: 4.6299
• Molar Refractivity: 135.697 cm^3
• Polarizability: 51.96015 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: 2.83
• LOG S: -7.01
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 9