1-(2-methylphenyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 826294
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(c2cc(C(=O)N3CCN(c4c(C)cccc4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-17-6-2-3-9-20(17)24-10-5-11-25(13-12-24)21(27)18-7-4-8-19(14-18)26-15-22-23-16-26/h2-4,6-9,14-16H,5,10-13H2,1H3
• InChIKey: IPJCSONLYVGSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-(2-methylphenyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2587416
• LogD (pH = 7.4): 2.3837216
• Log P: 2.385572
• Molar Refractivity: 119.5496 cm^3
• Polarizability: 40.345387 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.66
• LOG S: -3.25
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3