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

• ChemBase ID: 415578
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CNC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O2/c1-2-16(13-5-7-20-8-6-13)21-10-15-11-22-23-19(15)14-3-4-17-18(9-14)25-12-24-17/h3-9,11,16,21H,2,10,12H2,1H3,(H,22,23)
• InChIKey: GEHFDAWJWMLTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07962357
• LogD (pH = 7.4): 1.423492
• Log P: 2.937986
• Molar Refractivity: 94.923 cm^3
• Polarizability: 38.136528 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: 1.48
• LOG S: -2.31
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 5