{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase ID: 379549
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc2c(c1)OCO2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H22N4O2S/c1-24(11-19-22-15-4-2-3-5-18(15)27-19)10-14-9-21-23-20(14)13-6-7-16-17(8-13)26-12-25-16/h6-9H,2-5,10-12H2,1H3,(H,21,23)
• InChIKey: HWUWMBYYWRFFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1441252
• LogD (pH = 7.4): 3.5992665
• Log P: 3.7901776
• Molar Refractivity: 104.9637 cm^3
• Polarizability: 41.43268 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -3.42
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 5