{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amine

• ChemBase ID: 442529
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(c(c[nH]n1)CNCCC1Oc2c(OC1)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: C(CC1COc2c(O1)cccc2)NCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O4/c1-2-4-19-17(3-1)25-12-16(28-19)7-8-22-10-15-11-23-24-21(15)14-5-6-18-20(9-14)27-13-26-18/h1-6,9,11,16,22H,7-8,10,12-13H2,(H,23,24)
• InChIKey: NKNWHBPMRIREAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479742
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.23271574
• LogD (pH = 7.4): 0.9277506
• Log P: 2.926668
• Molar Refractivity: 103.1065 cm^3
• Polarizability: 41.494656 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.22
• LOG S: -3.47
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6