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

• ChemBase ID: 414128
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(c(c[nH]n1)CNCCc1nc[nH]c1)c1cc2c(OCO2)cc1
• Canonical SMILES: N(Cc1c[nH]nc1c1ccc2c(c1)OCO2)CCc1c[nH]cn1
• InChI: InChI=1S/C16H17N5O2/c1-2-14-15(23-10-22-14)5-11(1)16-12(7-20-21-16)6-17-4-3-13-8-18-9-19-13/h1-2,5,7-9,17H,3-4,6,10H2,(H,18,19)(H,20,21)
• InChIKey: MXFCRSBYPFQWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165547
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.348583
• LogD (pH = 7.4): -0.6793248
• Log P: 1.4165756
• Molar Refractivity: 85.2691 cm^3
• Polarizability: 33.923267 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.68
• LOG S: -1.97
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 6