N-[3-(propan-2-yloxy)propyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 600895
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NCCCOC(C)C)cc1
• Canonical SMILES: CC(OCCCNC(=O)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C15H20N4O2/c1-11(2)21-9-3-8-16-15(20)13-6-4-12(5-7-13)14-17-10-18-19-14/h4-7,10-11H,3,8-9H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: FHFGRXGVUMGNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)propyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-4-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-(3-isopropoxypropyl)-4-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.445616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6904826
• LogD (pH = 7.4): 1.6867528
• Log P: 1.6905735
• Molar Refractivity: 93.382 cm^3
• Polarizability: 31.103704 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -2.92
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7