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

• ChemBase ID: 689415
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: n1c(C(=O)NCc2nn3c(c2)CN(C2CCCCC2)CCC3)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H28N6O2/c1-24-19(27)9-8-18(23-24)20(28)21-13-15-12-17-14-25(10-5-11-26(17)22-15)16-6-3-2-4-7-16/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H,21,28)
• InChIKey: VVUDITLIPZZVJT-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)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methyl-6-oxopyridazine-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.053214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5008152
• LogD (pH = 7.4): 0.27241868
• Log P: 1.0860143
• Molar Refractivity: 119.1725 cm^3
• Polarizability: 40.62198 Å^3
• Polar Surface Area: 82.83 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: 0.18
• LOG S: -3.47
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4