(3S)-N,N-dimethyl-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azepan-3-amine

• ChemBase ID: 719133
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: n1(nccc1)Cc1c(CN2C[C@@H](N(C)C)CCCC2)cccc1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C19H28N4/c1-21(2)19-10-5-6-12-22(16-19)14-17-8-3-4-9-18(17)15-23-13-7-11-20-23/h3-4,7-9,11,13,19H,5-6,10,12,14-16H2,1-2H3/t19-/m0/s1
• InChIKey: WZWDKJUJPCWSHZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azepan-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}azepan-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0335023
• LogD (pH = 7.4): 0.47844553
• Log P: 2.9957535
• Molar Refractivity: 107.948 cm^3
• Polarizability: 37.41931 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: 2.32
• LOG S: -2.45
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5