1-(3-phenyl-1H-pyrazole-4-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 579387
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(C(=O)N2CCN(Cc3ccncc3)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O/c27-21(19-15-23-24-20(19)18-5-2-1-3-6-18)26-12-4-11-25(13-14-26)16-17-7-9-22-10-8-17/h1-3,5-10,15H,4,11-14,16H2,(H,23,24)
• InChIKey: QSULUWRJQFPAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenyl-1H-pyrazole-4-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenyl-1H-pyrazole-4-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.805701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06016226
• LogD (pH = 7.4): 1.6856692
• Log P: 2.022378
• Molar Refractivity: 106.7526 cm^3
• Polarizability: 41.481533 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -1.25
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4