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

• ChemBase ID: 838473
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: n1(nccc1)Cc1ccc(CN2CCN(Cc3cnccc3)CCC2)cc1
• Canonical SMILES: c1ccc(cn1)CN1CCCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H27N5/c1-4-22(16-23-9-1)18-26-12-3-11-25(14-15-26)17-20-5-7-21(8-6-20)19-27-13-2-10-24-27/h1-2,4-10,13,16H,3,11-12,14-15,17-19H2
• InChIKey: YIJYCIMEBAQOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[4-(1H-pyrazol-1-ylmethyl)benzyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.82175195
• LogD (pH = 7.4): 0.8364942
• Log P: 2.4808557
• Molar Refractivity: 121.4879 cm^3
• Polarizability: 42.425762 Å^3
• Polar Surface Area: 37.19 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: 1.22
• LOG S: -0.57
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6