1-[(4-fluorophenyl)methyl]-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepane

• ChemBase ID: 331632
• Molecular Formular: C19H24FN5O
• Molecular Mass: 357.4251632
• Monoisotopic Mass: 357.19648863
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C19H24FN5O/c20-15-4-2-14(3-5-15)12-24-8-1-9-25(11-10-24)19(26)18-17-16(6-7-21-18)22-13-23-17/h2-5,13,18,21H,1,6-12H2,(H,22,23)
• InChIKey: BNUKSSXXCXZNOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,4-diazepane
• Synonyms: 4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.119098
• LogD (pH = 7.4): 0.32082048
• Log P: 0.6347666
• Molar Refractivity: 98.3763 cm^3
• Polarizability: 37.539375 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.24
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3