4-phenyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}azepane

• ChemBase ID: 526777
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: n1n2c(cc1CN1CCC(c3ccccc3)CCC1)CNCCC2
• Canonical SMILES: c1ccc(cc1)C1CCCN(CC1)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C20H28N4/c1-2-6-17(7-3-1)18-8-4-11-23(13-9-18)16-19-14-20-15-21-10-5-12-24(20)22-19/h1-3,6-7,14,18,21H,4-5,8-13,15-16H2
• InChIKey: VYDSFVRLDBPWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}azepane
• IUPAC Traditional name: 4-phenyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}azepane
• Synonyms: 2-[(4-phenyl-1-azepanyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9295564
• LogD (pH = 7.4): 0.46403536
• Log P: 2.5065172
• Molar Refractivity: 110.3904 cm^3
• Polarizability: 38.44723 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -2.28
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3