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

• ChemBase ID: 317854
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: N1(C(=O)CN(Cc2c3c(ccc2)cccc3)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H29N5O2/c1-30-14-22(13-29-30)15-32-18-25(34-20-21-6-5-11-28-12-21)17-31(19-27(32)33)16-24-9-4-8-23-7-2-3-10-26(23)24/h2-14,25H,15-20H2,1H3
• InChIKey: NNXGQKSMXZPEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5960653
• LogD (pH = 7.4): 2.2234833
• Log P: 2.5229127
• Molar Refractivity: 143.4675 cm^3
• Polarizability: 52.128048 Å^3
• Polar Surface Area: 63.49 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: 3.69
• LOG S: -2.52
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7