{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(2-methylpropyl)amine

• ChemBase ID: 655587
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CC(C)C)C
• Canonical SMILES: CC(CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)10-20(3)11-15-12-21(4)19-18(15)14-5-6-16-17(9-14)23-8-7-22-16/h5-6,9,12-13H,7-8,10-11H2,1-4H3
• InChIKey: WKQWYMFGWOSDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• Synonyms: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2683596
• LogD (pH = 7.4): 0.96296984
• Log P: 3.133014
• Molar Refractivity: 102.9699 cm^3
• Polarizability: 36.738087 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -2.76
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5