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

• ChemBase ID: 575260
• Molecular Formular: C26H28N6O2S
• Molecular Mass: 488.60452
• Monoisotopic Mass: 488.19944517
• SMILES: N1(C(=O)CN(Cc2nc(cs2)c2ccccc2)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H28N6O2S/c1-30-12-21(11-28-30)13-32-15-23(34-18-20-6-5-9-27-10-20)14-31(17-26(32)33)16-25-29-24(19-35-25)22-7-3-2-4-8-22/h2-12,19,23H,13-18H2,1H3
• InChIKey: YOHSUKBQTNIYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8206433
• LogD (pH = 7.4): 2.288894
• Log P: 2.2984707
• Molar Refractivity: 146.3169 cm^3
• Polarizability: 53.330204 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.95
• LOG S: -2.75
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8