1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 471030
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCN(CC1)c1ccnc(c1)C)n1cccn1
• InChI: InChI=1S/C18H25N5O/c1-3-17(23-11-4-7-20-23)18(24)22-10-5-9-21(12-13-22)16-6-8-19-15(2)14-16/h4,6-8,11,14,17H,3,5,9-10,12-13H2,1-2H3
• InChIKey: KJEOJDXWBLONBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 1-(2-methylpyridin-4-yl)-4-[2-(1H-pyrazol-1-yl)butanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.12535843
• LogD (pH = 7.4): 0.069691986
• Log P: 1.3226826
• Molar Refractivity: 105.5281 cm^3
• Polarizability: 35.78671 Å^3
• Polar Surface Area: 54.26 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: 1.82
• LOG S: -3.14
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4