1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase ID: 835590
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCCN(CC1)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-17-18(16-25(22-17)19-7-3-2-4-8-19)15-23-10-6-11-24(13-12-23)21(26)20-9-5-14-27-20/h2-4,7-8,16,20H,5-6,9-15H2,1H3
• InChIKey: GXYVTFWWWLIQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)-1,4-diazepane
• Synonyms: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.941074
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11961514
• LogD (pH = 7.4): 1.4412619
• Log P: 1.7094371
• Molar Refractivity: 106.4803 cm^3
• Polarizability: 41.39036 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -3.19
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4