{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase ID: 447328
• Molecular Formular: C19H16N4O2S2
• Molecular Mass: 396.48594
• Monoisotopic Mass: 396.07146777
• SMILES: c1(nc(cs1)CNCc1c(n[nH]c1)c1cc2c(OCO2)cc1)c1sccc1
• Canonical SMILES: N(Cc1c[nH]nc1c1ccc2c(c1)OCO2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C19H16N4O2S2/c1-2-17(26-5-1)19-22-14(10-27-19)9-20-7-13-8-21-23-18(13)12-3-4-15-16(6-12)25-11-24-15/h1-6,8,10,20H,7,9,11H2,(H,21,23)
• InChIKey: USLRMTMDHQCBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.668958
• LogD (pH = 7.4): 3.3356447
• Log P: 3.7587438
• Molar Refractivity: 114.8148 cm^3
• Polarizability: 42.067547 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -4.08
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 6