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

• ChemBase ID: 482306
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(c2c(c[nH]n2)CNCCn2nccc2)oc2c(c1)cccc2
• Canonical SMILES: C(Cn1cccn1)NCc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H17N5O/c1-2-5-15-13(4-1)10-16(23-15)17-14(12-19-21-17)11-18-7-9-22-8-3-6-20-22/h1-6,8,10,12,18H,7,9,11H2,(H,19,21)
• InChIKey: KYDASTGPSDOZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8355445
• LogD (pH = 7.4): 0.67180645
• Log P: 2.1775599
• Molar Refractivity: 99.4686 cm^3
• Polarizability: 35.887714 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: 2.52
• LOG S: -3.46
• Polar Surface Area: 71.67 Å^2
• Rotatable Bonds: 6