N,N-dimethyl-1-[3-(1H-pyrazol-1-yl)benzoyl]azepan-4-amine

• ChemBase ID: 726954
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H24N4O/c1-20(2)16-8-4-11-21(13-9-16)18(23)15-6-3-7-17(14-15)22-12-5-10-19-22/h3,5-7,10,12,14,16H,4,8-9,11,13H2,1-2H3
• InChIKey: AEGKYQWZSHEDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[3-(1H-pyrazol-1-yl)benzoyl]azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-[3-(pyrazol-1-yl)benzoyl]azepan-4-amine
• Synonyms: N,N-dimethyl-1-[3-(1H-pyrazol-1-yl)benzoyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5356029
• LogD (pH = 7.4): -0.46364674
• Log P: 1.9012256
• Molar Refractivity: 93.3872 cm^3
• Polarizability: 35.77385 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.93
• LOG S: -2.27
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3