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

• ChemBase ID: 750880
• Molecular Formular: C23H29N5O2S
• Molecular Mass: 439.57366
• Monoisotopic Mass: 439.20419619
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C23H29N5O2S/c1-17(2)15-28-21(26-27-23(28)31-16-18-10-12-24-13-11-18)14-25-22(29)9-8-19-6-4-5-7-20(19)30-3/h4-7,10-13,17H,8-9,14-16H2,1-3H3,(H,25,29)
• InChIKey: DKANFEXILBFART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.220964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.104904
• LogD (pH = 7.4): 3.215152
• Log P: 3.216812
• Molar Refractivity: 125.6373 cm^3
• Polarizability: 47.840004 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -5.8
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 9