5-{[1-(2H-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 391550
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCO2)cc1)Cc1sc(nn1)N
• Canonical SMILES: CC(Cc1nn(c(n1)Cc1nnc(s1)N)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H18N6O2S/c1-9(2)5-13-18-14(7-15-19-20-16(17)25-15)22(21-13)10-3-4-11-12(6-10)24-8-23-11/h3-4,6,9H,5,7-8H2,1-2H3,(H2,17,20)
• InChIKey: FRXKUUKSBITVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2H-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{[2-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{[1-(1,3-benzodioxol-5-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.60558
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7455256
• LogD (pH = 7.4): 2.745582
• Log P: 2.7455828
• Molar Refractivity: 95.9063 cm^3
• Polarizability: 35.732494 Å^3
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -4.02
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 5