N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 521875
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)oc(cc1)Cn1nccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccn1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H19N5O2/c1-23(14-16-5-2-6-17(13-16)25-12-4-10-22-25)20(26)19-8-7-18(27-19)15-24-11-3-9-21-24/h2-13H,14-15H2,1H3
• InChIKey: AQPDYHDJSIPDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2139356
• LogD (pH = 7.4): 2.2141087
• Log P: 2.2141109
• Molar Refractivity: 113.6885 cm^3
• Polarizability: 38.547184 Å^3
• Polar Surface Area: 69.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -3.24
• Polar Surface Area: 69.09 Å^2
• Rotatable Bonds: 6