N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpyridine-3-carboxamide

• ChemBase ID: 473933
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccnc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cnccc1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-8-9-22-14-20(16)21(27)23-13-17-12-19-15-25(10-5-11-26(19)24-17)18-6-3-2-4-7-18/h8-9,12,14,18H,2-7,10-11,13,15H2,1H3,(H,23,27)
• InChIKey: WEAXRTWQKFLQLP-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)-4-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpyridine-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50806385
• LogD (pH = 7.4): 1.3119853
• Log P: 2.1262195
• Molar Refractivity: 118.242 cm^3
• Polarizability: 40.668854 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -4.03
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4