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

• ChemBase ID: 855787
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1c(C(=O)NCc2nn3c(c2)CN(CC(C)C)CCC3)ccc(=O)n1C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C18H26N6O2/c1-13(2)11-23-7-4-8-24-15(12-23)9-14(20-24)10-19-18(26)16-5-6-17(25)22(3)21-16/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H,19,26)
• InChIKey: KSQOYWSPCIAQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-oxopyridazine-3-carboxamide
• Synonyms: N-[(5-isobutyl-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: 13.127275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3337705
• LogD (pH = 7.4): -0.5803723
• Log P: 0.531047
• Molar Refractivity: 111.9025 cm^3
• Polarizability: 37.67048 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.47
• LOG S: -2.72
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5