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

• ChemBase ID: 337457
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(c(c[nH]n1)CNCCc1occc1)c1cc2c(OCO2)cc1
• Canonical SMILES: N(Cc1c[nH]nc1c1ccc2c(c1)OCO2)CCc1ccco1
• InChI: InChI=1S/C17H17N3O3/c1-2-14(21-7-1)5-6-18-9-13-10-19-20-17(13)12-3-4-15-16(8-12)23-11-22-15/h1-4,7-8,10,18H,5-6,9,11H2,(H,19,20)
• InChIKey: HCFKZGZYIDWQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8051722
• LogD (pH = 7.4): 0.4243328
• Log P: 2.3367672
• Molar Refractivity: 85.3934 cm^3
• Polarizability: 33.972755 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -2.33
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 6