1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 827411
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Cc1nn(cc1CN1CCCN(CC1)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-19-21(18-27(24-19)22-6-3-2-4-7-22)17-26-13-5-12-25(14-15-26)16-20-8-10-23-11-9-20/h2-4,6-11,18H,5,12-17H2,1H3
• InChIKey: GYMMFSVXOCMVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5514344
• LogD (pH = 7.4): 1.2067695
• Log P: 2.5457113
• Molar Refractivity: 110.9251 cm^3
• Polarizability: 43.12467 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -1.25
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5