1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]azepan-3-amine

• ChemBase ID: 432142
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)C(=O)c1n[nH]c(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O/c1-11-15(12-5-7-13(18)8-6-12)20-21-16(11)17(23)22-9-3-2-4-14(19)10-22/h5-8,14H,2-4,9-10,19H2,1H3,(H,20,21)
• InChIKey: BNOWDXFINVQITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]azepan-3-amine
• IUPAC Traditional name: 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]azepan-3-amine
• Synonyms: 1-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}azepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.597754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22044198
• LogD (pH = 7.4): 0.7801147
• Log P: 2.7591145
• Molar Refractivity: 92.8669 cm^3
• Polarizability: 36.388252 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -2.75
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2