4-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 422656
• Molecular Formular: C17H21FN4O2
• Molecular Mass: 332.3726432
• Monoisotopic Mass: 332.16485415
• SMILES: c1(c(CN2CCN(Cc3c(F)cccc3)CCC2)c[nH]n1)C(=O)O
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H21FN4O2/c18-15-5-2-1-4-13(15)11-21-6-3-7-22(9-8-21)12-14-10-19-20-16(14)17(23)24/h1-2,4-5,10H,3,6-9,11-12H2,(H,19,20)(H,23,24)
• InChIKey: QGTGNCGQRATXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-({4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6957417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72269726
• LogD (pH = 7.4): -0.72653216
• Log P: -0.70393014
• Molar Refractivity: 90.9168 cm^3
• Polarizability: 33.967533 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.29
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5