N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 705548
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H22N6O/c1-18(2,3)15(10-24-9-8-19-12-24)22-17(25)14-6-4-13(5-7-14)16-20-11-21-23-16/h4-9,11-12,15H,10H2,1-3H3,(H,22,25)(H,20,21,23)
• InChIKey: ZYAQSASUIPZBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.445621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.89092
• LogD (pH = 7.4): 2.4614785
• Log P: 2.5395877
• Molar Refractivity: 108.0587 cm^3
• Polarizability: 36.81713 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.58
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6