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

• ChemBase ID: 525799
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: n1(nccc1)c1cc(CN2CCN(C3CCCC3)CCC2)ccc1
• Canonical SMILES: C1CN(CCN(C1)C1CCCC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H28N4/c1-2-8-19(7-1)23-12-5-11-22(14-15-23)17-18-6-3-9-20(16-18)24-13-4-10-21-24/h3-4,6,9-10,13,16,19H,1-2,5,7-8,11-12,14-15,17H2
• InChIKey: ZVZVJUFOFMKMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4480257
• LogD (pH = 7.4): 0.5771783
• Log P: 3.2622423
• Molar Refractivity: 100.2911 cm^3
• Polarizability: 39.309574 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -3.17
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4