1-(4-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}phenyl)ethan-1-one

• ChemBase ID: 319734
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c(n(nc1C)CCCn1c(ncc1)c1ccc(C(=O)C)cc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCn1ccnc1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H21N5O/c1-13(24)16-5-7-17(8-6-16)18-19-9-12-22(18)10-4-11-23-15(3)20-14(2)21-23/h5-9,12H,4,10-11H2,1-3H3
• InChIKey: DZKCWJXUHAZMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl}phenyl)ethanone
• Synonyms: 1-(4-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.979367
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2707466
• LogD (pH = 7.4): 1.8438617
• Log P: 1.8633574
• Molar Refractivity: 115.5109 cm^3
• Polarizability: 35.54922 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -2.69
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 6