{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 563867
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc2c(c1)OCO2)CC1COCCO1
• InChI: InChI=1S/C17H21N3O4/c1-20(9-14-10-21-4-5-22-14)8-13-7-18-19-17(13)12-2-3-15-16(6-12)24-11-23-15/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,18,19)
• InChIKey: FBIUFSGUBVEJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477617
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0331137
• LogD (pH = 7.4): 0.73950773
• Log P: 1.6694268
• Molar Refractivity: 88.6074 cm^3
• Polarizability: 35.617157 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.21
• LOG S: -0.47
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5