({4-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine

• ChemBase ID: 489935
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C1CC1)c1nc(sc1)CN(C)C
• Canonical SMILES: CN(Cc1scc(n1)c1nc(nn1c1ccc2c(c1)OCO2)C1CC1)C
• InChI: InChI=1S/C18H19N5O2S/c1-22(2)8-16-19-13(9-26-16)18-20-17(11-3-4-11)21-23(18)12-5-6-14-15(7-12)25-10-24-14/h5-7,9,11H,3-4,8,10H2,1-2H3
• InChIKey: NFRQLTYLFGJBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine
• IUPAC Traditional name: ({4-[2-(2H-1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl}methyl)dimethylamine
• Synonyms: ({4-[1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7930036
• LogD (pH = 7.4): 3.1969728
• Log P: 3.3600261
• Molar Refractivity: 109.192 cm^3
• Polarizability: 38.8228 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.77
• LOG S: -3.25
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 5