1-methyl-6-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 846321
• Molecular Formular: C17H18F3N5O2
• Molecular Mass: 381.3523296
• Monoisotopic Mass: 381.1412595
• SMILES: n1c(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O2/c1-24-15(26)7-5-13(23-24)16(27)22-12-3-2-8-25(10-12)14-6-4-11(9-21-14)17(18,19)20/h4-7,9,12H,2-3,8,10H2,1H3,(H,22,27)
• InChIKey: KACLIVRBHMILKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridazine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1,6-dihydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3560705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7450343
• LogD (pH = 7.4): 1.9300587
• Log P: 1.9330689
• Molar Refractivity: 93.707 cm^3
• Polarizability: 33.522457 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -6.25
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3