N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase ID: 695793
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)Cn1c(=O)cccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c27-20(16-25-10-5-4-9-21(25)28)22-14-17-13-19-15-24(11-6-12-26(19)23-17)18-7-2-1-3-8-18/h4-5,9-10,13,18H,1-3,6-8,11-12,14-16H2,(H,22,27)
• InChIKey: NVMUZHDYGZJTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxopyridin-1-yl)acetamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.660878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6686693
• LogD (pH = 7.4): 0.10456564
• Log P: 0.918163
• Molar Refractivity: 121.0701 cm^3
• Polarizability: 41.479057 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.48
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 5