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

• ChemBase ID: 465352
• Molecular Formular: C22H25ClN4O2S
• Molecular Mass: 444.9775
• Monoisotopic Mass: 444.13867474
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN4O2S/c1-27-20(25-26-22(27)30-15-16-6-5-8-18(23)14-16)12-13-24-21(28)11-10-17-7-3-4-9-19(17)29-2/h3-9,14H,10-13,15H2,1-2H3,(H,24,28)
• InChIKey: XISSMWCNZRHZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methoxyphenyl)propanamide
• Synonyms: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.239331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.031184
• LogD (pH = 7.4): 4.031238
• Log P: 4.0312386
• Molar Refractivity: 123.5542 cm^3
• Polarizability: 46.927803 Å^3
• Polar Surface Area: 69.04 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: 2.26
• LOG S: -7.18
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9