1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 709931
• Molecular Formular: C14H25N5O2S
• Molecular Mass: 327.4456
• Monoisotopic Mass: 327.17289607
• SMILES: S(=O)(=O)(N1CCN(Cc2nc(c[nH]2)C)CCC1)N1CCCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H25N5O2S/c1-13-11-15-14(16-13)12-17-5-4-8-19(10-9-17)22(20,21)18-6-2-3-7-18/h11H,2-10,12H2,1H3,(H,15,16)
• InChIKey: OWNLFCXCVBWXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.699004
• LogD (pH = 7.4): -0.99844193
• Log P: -0.97318316
• Molar Refractivity: 86.3708 cm^3
• Polarizability: 34.25712 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.77
• LOG S: -1.23
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2