1-benzyl-4-(1-benzyl-1H-pyrazole-4-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 314381
• Molecular Formular: C29H29N5O3
• Molecular Mass: 495.57226
• Monoisotopic Mass: 495.22703981
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)Cc2ccccc2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1ccccn1)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C29H29N5O3/c35-28-21-33(29(36)25-15-31-34(18-25)17-24-11-5-2-6-12-24)20-27(37-22-26-13-7-8-14-30-26)19-32(28)16-23-9-3-1-4-10-23/h1-15,18,27H,16-17,19-22H2
• InChIKey: UEWYDALEEPWRSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(1-benzyl-1H-pyrazole-4-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-4-(1-benzylpyrazole-4-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-4-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.38855
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6878262
• LogD (pH = 7.4): 2.695873
• Log P: 2.6959765
• Molar Refractivity: 151.4368 cm^3
• Polarizability: 53.676373 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.89
• LOG S: -4.67
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8