{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(2,1,3-benzothiadiazol-5-ylmethyl)methylamine

• ChemBase ID: 486031
• Molecular Formular: C19H17N5O2S
• Molecular Mass: 379.43558
• Monoisotopic Mass: 379.11029581
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc2c(c1)OCO2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H17N5O2S/c1-24(9-12-2-4-15-16(6-12)23-27-22-15)10-14-8-20-21-19(14)13-3-5-17-18(7-13)26-11-25-17/h2-8H,9-11H2,1H3,(H,20,21)
• InChIKey: CBTBKONFIJZQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(2,1,3-benzothiadiazol-5-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(2,1,3-benzothiadiazol-5-ylmethyl)methylamine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477516
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9569604
• LogD (pH = 7.4): 2.7226548
• Log P: 3.743238
• Molar Refractivity: 103.9142 cm^3
• Polarizability: 41.6485 Å^3
• Polar Surface Area: 76.16 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: 3.05
• LOG S: -2.53
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 5