N-(1-phenylbutyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 615368
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1(c2cc(C(=O)NC(c3ccccc3)CCC)ccc2)cnnc1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H20N4O/c1-2-7-18(15-8-4-3-5-9-15)22-19(24)16-10-6-11-17(12-16)23-13-20-21-14-23/h3-6,8-14,18H,2,7H2,1H3,(H,22,24)
• InChIKey: SXXIATXUDYBWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylbutyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-(1-phenylbutyl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(1-phenylbutyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9582784
• LogD (pH = 7.4): 2.9584124
• Log P: 2.9584143
• Molar Refractivity: 106.3541 cm^3
• Polarizability: 36.331264 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -5.01
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4