1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 539002
• Molecular Formular: C19H25N5O3S
• Molecular Mass: 403.4985
• Monoisotopic Mass: 403.16781069
• SMILES: N1(C(=O)CN(C(=O)CSC)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: CSCC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N5O3S/c1-22-8-16(7-21-22)9-23-10-17(27-13-15-4-3-5-20-6-15)11-24(12-18(23)25)19(26)14-28-2/h3-8,17H,9-14H2,1-2H3
• InChIKey: IEHHJHNCYQNVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(methylthio)acetyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.399189
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.41079614
• LogD (pH = 7.4): -0.35139462
• Log P: -0.35056826
• Molar Refractivity: 119.1561 cm^3
• Polarizability: 41.486927 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.24
• LOG S: -0.85
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6