1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 726789
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CCCc1cn[nH]c1
• InChI: InChI=1S/C19H26N4O/c1-16-6-2-3-8-18(16)22-10-5-11-23(13-12-22)19(24)9-4-7-17-14-20-21-15-17/h2-3,6,8,14-15H,4-5,7,9-13H2,1H3,(H,20,21)
• InChIKey: UPSYFZTULPZSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 1-(2-methylphenyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6292696
• LogD (pH = 7.4): 2.7544913
• Log P: 2.7563457
• Molar Refractivity: 98.3258 cm^3
• Polarizability: 36.687412 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.56
• LOG S: -3.77
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5