1-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-4-cyclopentyl-1,4-diazepane

• ChemBase ID: 570942
• Molecular Formular: C23H34N4O2S
• Molecular Mass: 430.60666
• Monoisotopic Mass: 430.24024735
• SMILES: c1(n(c(cn1)CN1CCN(C2CCCC2)CCC1)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N4O2S/c1-2-30(28,29)23-24-17-22(27(23)18-20-9-4-3-5-10-20)19-25-13-8-14-26(16-15-25)21-11-6-7-12-21/h3-5,9-10,17,21H,2,6-8,11-16,18-19H2,1H3
• InChIKey: RGSAILAIPOIBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-4-cyclopentyl-1,4-diazepane
• IUPAC Traditional name: 1-{[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-4-cyclopentyl-1,4-diazepane
• Synonyms: 1-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-cyclopentyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790821
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.115289226
• LogD (pH = 7.4): 1.8727185
• Log P: 2.9596598
• Molar Refractivity: 122.4135 cm^3
• Polarizability: 48.18544 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.52
• LOG S: -1.37
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6