(furan-2-ylmethyl)(prop-2-en-1-yl){[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}amine

• ChemBase ID: 704202
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C16H17N3O2/c1-2-9-19(11-13-4-3-10-20-13)12-14-5-6-16(21-14)15-7-8-17-18-15/h2-8,10H,1,9,11-12H2,(H,17,18)
• InChIKey: AIAYMHKQNZFLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(prop-2-en-1-yl){[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}amine
• IUPAC Traditional name: (furan-2-ylmethyl)(prop-2-en-1-yl){[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}amine
• Synonyms: N-(2-furylmethyl)-N-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.221999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3915557
• LogD (pH = 7.4): 1.9828249
• Log P: 2.2822704
• Molar Refractivity: 81.7364 cm^3
• Polarizability: 31.903229 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -3.06
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7