2-{[4-(1-benzyl-1H-pyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase ID: 513440
• Molecular Formular: C30H37N5O4
• Molecular Mass: 531.64588
• Monoisotopic Mass: 531.28455469
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC(=O)N(CC)CC)CCc2ccccc2)cn(nc1)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cnn(c1)Cc1ccccc1)CC
• InChI: InChI=1S/C30H37N5O4/c1-3-32(4-2)29(37)23-39-27-20-33(16-15-24-11-7-5-8-12-24)28(36)22-34(21-27)30(38)26-17-31-35(19-26)18-25-13-9-6-10-14-25/h5-14,17,19,27H,3-4,15-16,18,20-23H2,1-2H3
• InChIKey: ZHVHZTGEZSWIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-benzyl-1H-pyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC Traditional name: 2-{[4-(1-benzylpyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• Synonyms: 2-{[4-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.41482
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2283623
• LogD (pH = 7.4): 2.2283738
• Log P: 2.228374
• Molar Refractivity: 161.4557 cm^3
• Polarizability: 57.252876 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.6
• LOG S: -3.42
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 9