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

• ChemBase ID: 691266
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)CCc1cnn(c1)C
• InChI: InChI=1S/C20H25N5O2/c1-23(7-6-15-11-21-24(2)12-15)13-17-14-25(3)22-20(17)16-4-5-18-19(10-16)27-9-8-26-18/h4-5,10-12,14H,6-9,13H2,1-3H3
• InChIKey: LGIAHKLWGHEYNX-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-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• Synonyms: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9087262
• LogD (pH = 7.4): 0.6464439
• Log P: 2.3297052
• Molar Refractivity: 127.4967 cm^3
• Polarizability: 41.12524 Å^3
• Polar Surface Area: 57.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.82
• LOG S: -3.46
• Polar Surface Area: 57.34 Å^2
• Rotatable Bonds: 6