2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 733927
• Molecular Formular: C21H30FN5O
• Molecular Mass: 387.4942032
• Monoisotopic Mass: 387.24343883
• SMILES: N1(C(CN(CC(=O)Nc2cn(nc2)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN5O/c1-16(2)20-14-26(15-21(28)24-19-11-23-25(3)13-19)9-4-10-27(20)12-17-5-7-18(22)8-6-17/h5-8,11,13,16,20H,4,9-10,12,14-15H2,1-3H3,(H,24,28)
• InChIKey: NSBKORAZNABBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.436425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50664634
• LogD (pH = 7.4): 1.1823448
• Log P: 2.6086392
• Molar Refractivity: 122.4123 cm^3
• Polarizability: 41.92414 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.49
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6