methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 822306
• Molecular Formular: C18H24N6OS2
• Molecular Mass: 404.55276
• Monoisotopic Mass: 404.14530142
• SMILES: n1(c(nnc1SC)CN(Cc1n(c2nccs2)ccc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C18H24N6OS2/c1-22(11-14-5-3-8-23(14)17-19-7-10-27-17)13-16-20-21-18(26-2)24(16)12-15-6-4-9-25-15/h3,5,7-8,10,15H,4,6,9,11-13H2,1-2H3
• InChIKey: JCRBPBCHPDXGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: N-methyl-1-[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1827142
• LogD (pH = 7.4): 2.7951593
• Log P: 2.8126552
• Molar Refractivity: 121.4065 cm^3
• Polarizability: 42.021225 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.31
• LOG S: -4.18
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 7