N,N-dimethyl-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}azepan-4-amine

• ChemBase ID: 858502
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1(nccc1)c1ccc(CN2CCC(N(C)C)CCC2)cc1
• Canonical SMILES: CN(C1CCCN(CC1)Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H26N4/c1-20(2)17-5-3-12-21(14-10-17)15-16-6-8-18(9-7-16)22-13-4-11-19-22/h4,6-9,11,13,17H,3,5,10,12,14-15H2,1-2H3
• InChIKey: XVISUGFYYLUPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-{[4-(pyrazol-1-yl)phenyl]methyl}azepan-4-amine
• Synonyms: N,N-dimethyl-1-[4-(1H-pyrazol-1-yl)benzyl]azepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2315102
• LogD (pH = 7.4): -0.8550315
• Log P: 2.5446298
• Molar Refractivity: 93.0581 cm^3
• Polarizability: 36.35689 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: 2.25
• LOG S: -2.29
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4