N-[5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]-2-ethylbutanamide

• ChemBase ID: 787151
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1c(n[nH]c1c1cc(NC(=O)C(CC)CC)c(cc1)C)C1CC1
• Canonical SMILES: CCC(C(=O)Nc1cc(ccc1C)c1[nH]nc(n1)C1CC1)CC
• InChI: InChI=1S/C18H24N4O/c1-4-12(5-2)18(23)19-15-10-14(7-6-11(15)3)17-20-16(21-22-17)13-8-9-13/h6-7,10,12-13H,4-5,8-9H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: LHIGPNHANOBORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]-2-ethylbutanamide
• IUPAC Traditional name: N-[5-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2-methylphenyl]-2-ethylbutanamide
• Synonyms: N-[5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]-2-ethylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.345639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.771458
• LogD (pH = 7.4): 4.726894
• Log P: 4.7721386
• Molar Refractivity: 104.3523 cm^3
• Polarizability: 35.245605 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.3
• LOG S: -4.3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6