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

• ChemBase ID: 326450
• Molecular Formular: C22H30N6O3
• Molecular Mass: 426.512
• Monoisotopic Mass: 426.23793885
• SMILES: N1(C(=O)CN(C(=O)Cc2nc(n[nH]2)C)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C22H30N6O3/c1-16-24-20(26-25-16)10-21(29)27-12-19(31-15-17-6-5-9-23-11-17)13-28(22(30)14-27)18-7-3-2-4-8-18/h5-6,9,11,18-19H,2-4,7-8,10,12-15H2,1H3,(H,24,25,26)
• InChIKey: AZCAPCQMYKXYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.851506
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.96854544
• LogD (pH = 7.4): 1.013934
• Log P: 1.0294266
• Molar Refractivity: 115.8591 cm^3
• Polarizability: 44.186096 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.77
• LOG S: -2.51
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 6