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

• ChemBase ID: 322896
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C24H28N4O3/c1-27-14-19(24(26-27)18-7-8-22-23(13-18)31-12-11-30-22)15-28(17-21-6-4-10-29-21)16-20-5-2-3-9-25-20/h2-3,5,7-9,13-14,21H,4,6,10-12,15-17H2,1H3
• InChIKey: WIMPGFVOJOKTBC-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}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• Synonyms: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3637953
• LogD (pH = 7.4): 2.7431092
• Log P: 2.8955724
• Molar Refractivity: 129.4139 cm^3
• Polarizability: 47.22424 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.75
• LOG S: -2.22
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 7