6-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 673541
• Molecular Formular: C17H27N7O2
• Molecular Mass: 361.44198
• Monoisotopic Mass: 361.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)C2=NNC(=O)CC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1=NNC(=O)CC1)CN(C)C
• InChI: InChI=1S/C17H27N7O2/c1-4-24-14(11-22(2)3)19-21-16(24)12-7-9-23(10-8-12)17(26)13-5-6-15(25)20-18-13/h12H,4-11H2,1-3H3,(H,20,25)
• InChIKey: AXQMJXXVSDUDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642301
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9479964
• LogD (pH = 7.4): -0.9642377
• Log P: -0.91340345
• Molar Refractivity: 99.7008 cm^3
• Polarizability: 37.074574 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.11
• LOG S: -1.34
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 5