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

• ChemBase ID: 705969
• Molecular Formular: C26H33N5O2S
• Molecular Mass: 479.63752
• Monoisotopic Mass: 479.23549632
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C26H33N5O2S/c1-19(2)17-31-23(29-30-25(31)34-18-20-10-14-27-15-11-20)16-28-24(32)26(12-4-5-13-26)21-6-8-22(33-3)9-7-21/h6-11,14-15,19H,4-5,12-13,16-18H2,1-3H3,(H,28,32)
• InChIKey: UIJBSKHWZTWDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.964205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.184747
• LogD (pH = 7.4): 4.294995
• Log P: 4.296655
• Molar Refractivity: 137.5116 cm^3
• Polarizability: 52.63304 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.34
• LOG S: -5.82
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8