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

• ChemBase ID: 462643
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(c(c[nH]n1)CNCCCN1CCOCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C(NCc1c[nH]nc1c1ccc2c(c1)OCO2)CCN1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1(5-22-6-8-23-9-7-22)4-19-11-15-12-20-21-18(15)14-2-3-16-17(10-14)25-13-24-16/h2-3,10,12,19H,1,4-9,11,13H2,(H,20,21)
• InChIKey: KXNITYRLTGMOAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-3-(4-morpholinyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479747
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.492101
• LogD (pH = 7.4): -0.94826275
• Log P: 1.3521916
• Molar Refractivity: 95.4835 cm^3
• Polarizability: 38.289997 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.57
• LOG S: -0.8
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 7