{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[(1-ethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 333113
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(c2c(c[nH]n2)CNCc2cn(nc2)CC)oc2c(c1)cccc2
• Canonical SMILES: CCn1ncc(c1)CNCc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C18H19N5O/c1-2-23-12-13(9-21-23)8-19-10-15-11-20-22-18(15)17-7-14-5-3-4-6-16(14)24-17/h3-7,9,11-12,19H,2,8,10H2,1H3,(H,20,22)
• InChIKey: GIJBLTVISGYIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[(1-ethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[(1-ethylpyrazol-4-yl)methyl]amine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28294444
• LogD (pH = 7.4): 1.415105
• Log P: 2.45712
• Molar Refractivity: 104.7408 cm^3
• Polarizability: 37.729782 Å^3
• Polar Surface Area: 71.67 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: 1.98
• LOG S: -3.95
• Polar Surface Area: 71.67 Å^2
• Rotatable Bonds: 5