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

• ChemBase ID: 528554
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c12n(nc(c1)CNC(=O)c1nnccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cccnn1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(18-8-4-9-21-22-18)20-13-15-12-17-14-24(10-5-11-25(17)23-15)16-6-2-1-3-7-16/h4,8-9,12,16H,1-3,5-7,10-11,13-14H2,(H,20,26)
• InChIKey: AUGFYUGKUASDMB-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)pyridazine-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridazine-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.395842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.567953
• LogD (pH = 7.4): 0.20528346
• Log P: 1.0188785
• Molar Refractivity: 112.6921 cm^3
• Polarizability: 38.035458 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.53
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4