4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 316508
• Molecular Formular: C26H31N5O4
• Molecular Mass: 477.55544
• Monoisotopic Mass: 477.2376045
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H31N5O4/c1-19-12-20(2)31(28-19)17-26(33)30-15-24(35-18-22-8-10-27-11-9-22)14-29(25(32)16-30)13-21-4-6-23(34-3)7-5-21/h4-12,24H,13-18H2,1-3H3
• InChIKey: IHQZUUNNYFLPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(4-methoxybenzyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.399101
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7767473
• LogD (pH = 7.4): 0.88212943
• Log P: 0.8836922
• Molar Refractivity: 142.3792 cm^3
• Polarizability: 50.433754 Å^3
• Polar Surface Area: 89.79 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: 3.28
• LOG S: -3.41
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 7