{[5-(3-chlorophenyl)furan-2-yl]methyl}(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 570850
• Molecular Formular: C22H22ClN5OS
• Molecular Mass: 439.96098
• Monoisotopic Mass: 439.12335903
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1oc(cc1)c1cc(Cl)ccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClN5OS/c1-27(13-19-6-7-20(29-19)17-4-3-5-18(23)12-17)14-21-25-26-22(28(21)2)30-15-16-8-10-24-11-9-16/h3-12H,13-15H2,1-2H3
• InChIKey: AHTQKRVALXNKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(3-chlorophenyl)furan-2-yl]methyl}(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: {[5-(3-chlorophenyl)furan-2-yl]methyl}(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: 1-[5-(3-chlorophenyl)-2-furyl]-N-methyl-N-({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9859395
• LogD (pH = 7.4): 3.7805831
• Log P: 3.8040442
• Molar Refractivity: 123.5545 cm^3
• Polarizability: 47.950115 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.58
• LOG S: -5.73
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 8