methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](2-methylpropyl)amine

• ChemBase ID: 518140
• Molecular Formular: C21H32N4OS
• Molecular Mass: 388.56998
• Monoisotopic Mass: 388.22968266
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(CC(C)C)C)CC1OCCC1
• Canonical SMILES: CC(CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C)C
• InChI: InChI=1S/C21H32N4OS/c1-16(2)12-24(4)14-20-22-23-21(25(20)13-19-10-7-11-26-19)27-15-18-9-6-5-8-17(18)3/h5-6,8-9,16,19H,7,10-15H2,1-4H3
• InChIKey: RPZMWXSRAXQHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl](2-methylpropyl)amine
• Synonyms: N,2-dimethyl-N-{[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4234254
• LogD (pH = 7.4): 3.9787939
• Log P: 4.242039
• Molar Refractivity: 115.9295 cm^3
• Polarizability: 44.201355 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.87
• LOG S: -4.4
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8