1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-amine

• ChemBase ID: 680022
• Molecular Formular: C16H21ClN4
• Molecular Mass: 304.81774
• Monoisotopic Mass: 304.14547437
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN4/c17-14-5-3-12(4-6-14)16-13(10-19-20-16)11-21-8-1-2-15(18)7-9-21/h3-6,10,15H,1-2,7-9,11,18H2,(H,19,20)
• InChIKey: WFDFQQYPWFARFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-amine
• IUPAC Traditional name: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-amine
• Synonyms: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1846702
• LogD (pH = 7.4): -1.1220735
• Log P: 2.5844874
• Molar Refractivity: 87.8835 cm^3
• Polarizability: 35.177776 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -2.44
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 3