1-(1-benzyl-1H-pyrazole-4-carbonyl)azepan-4-amine

• ChemBase ID: 382627
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(C(=O)N2CCC(N)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O/c18-16-7-4-9-20(10-8-16)17(22)15-11-19-21(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,11,13,16H,4,7-10,12,18H2
• InChIKey: YLNPGSDUXFBZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-1H-pyrazole-4-carbonyl)azepan-4-amine
• IUPAC Traditional name: 1-(1-benzylpyrazole-4-carbonyl)azepan-4-amine
• Synonyms: 1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8669485
• LogD (pH = 7.4): -1.3236166
• Log P: 1.1521119
• Molar Refractivity: 98.4722 cm^3
• Polarizability: 33.174313 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.46
• LOG S: -1.77
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3