N,N-dimethyl-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azepan-4-amine

• ChemBase ID: 764451
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: n1(nccc1)Cc1cc(CN2CCC(N(C)C)CCC2)ccc1
• Canonical SMILES: CN(C1CCCN(CC1)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C19H28N4/c1-21(2)19-8-4-11-22(13-9-19)15-17-6-3-7-18(14-17)16-23-12-5-10-20-23/h3,5-7,10,12,14,19H,4,8-9,11,13,15-16H2,1-2H3
• InChIKey: VJJZEAFTQJQKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}azepan-4-amine
• Synonyms: N,N-dimethyl-1-[3-(1H-pyrazol-1-ylmethyl)benzyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.0570986
• LogD (pH = 7.4): -0.678743
• Log P: 2.6111445
• Molar Refractivity: 108.2124 cm^3
• Polarizability: 37.419075 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -2.11
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5