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

• ChemBase ID: 820239
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ncc1)CC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H31N5O/c1-2-18-13-17(9-10-23-18)22(28)24-15-19-14-21-16-26(11-6-12-27(21)25-19)20-7-4-3-5-8-20/h9-10,13-14,20H,2-8,11-12,15-16H2,1H3,(H,24,28)
• InChIKey: ZQYKPAIINFGEEA-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-ethylpyridine-4-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethylpyridine-4-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-ethylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15297814
• LogD (pH = 7.4): 1.6309707
• Log P: 2.444704
• Molar Refractivity: 122.4192 cm^3
• Polarizability: 42.5101 Å^3
• Polar Surface Area: 63.05 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: 2.65
• LOG S: -4.25
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5