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

• ChemBase ID: 834399
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: C1(c2c(c3c1cccc3)cccc2)NC(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(NC1c2ccccc2c2c1cccc2)CCc1nncn1C
• InChI: InChI=1S/C19H18N4O/c1-23-12-20-22-17(23)10-11-18(24)21-19-15-8-4-2-6-13(15)14-7-3-5-9-16(14)19/h2-9,12,19H,10-11H2,1H3,(H,21,24)
• InChIKey: USRIZVVXPANNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6651801
• LogD (pH = 7.4): 1.6653513
• Log P: 1.665354
• Molar Refractivity: 94.1522 cm^3
• Polarizability: 36.41481 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: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -5.49
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4