N-(9H-fluoren-9-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 503350
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: C1(c2c(c3c1cccc3)cccc2)NC(=O)CCn1ncnc1
• Canonical SMILES: O=C(NC1c2ccccc2c2c1cccc2)CCn1cncn1
• InChI: InChI=1S/C18H16N4O/c23-17(9-10-22-12-19-11-20-22)21-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,11-12,18H,9-10H2,(H,21,23)
• InChIKey: DNBWIQNIOOUBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9H-fluoren-9-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-(9H-fluoren-9-yl)-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-9H-fluoren-9-yl-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.080229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0287657
• LogD (pH = 7.4): 2.0290048
• Log P: 2.0290086
• Molar Refractivity: 99.612 cm^3
• Polarizability: 34.643433 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.81
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4