2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase ID: 543644
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H23N7O2/c1-21(2)12-8-16(25)23(18-9-12)11-15(24)17-10-14-20-19-13-6-4-3-5-7-22(13)14/h8-9H,3-7,10-11H2,1-2H3,(H,17,24)
• InChIKey: VRJORQCKWYLYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• Synonyms: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.321741
• LogD (pH = 7.4): -1.3213638
• Log P: -1.3213578
• Molar Refractivity: 95.9006 cm^3
• Polarizability: 34.54817 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.923331
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: -2.27
• LOG S: -1.09
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5