1-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}azepane-2-carboxamide

• ChemBase ID: 842394
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(nccc1)c1ccc(CNC(=O)C2N(C)CCCCC2)cc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H24N4O/c1-21-12-4-2-3-6-17(21)18(23)19-14-15-7-9-16(10-8-15)22-13-5-11-20-22/h5,7-11,13,17H,2-4,6,12,14H2,1H3,(H,19,23)
• InChIKey: OILJJQGGARPRMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}azepane-2-carboxamide
• Synonyms: 1-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29764384
• LogD (pH = 7.4): 1.4751323
• Log P: 2.4020689
• Molar Refractivity: 92.2542 cm^3
• Polarizability: 35.990944 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.13
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4