N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase ID: 444761
• Molecular Formular: C16H24N8O2
• Molecular Mass: 360.41416
• Monoisotopic Mass: 360.20222205
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCCn2nnnc2)CC1)C
• Canonical SMILES: O=C(NCC1CCN(CC1)c1cnn(c(=O)c1)C)CCCn1cnnn1
• InChI: InChI=1S/C16H24N8O2/c1-22-16(26)9-14(11-19-22)23-7-4-13(5-8-23)10-17-15(25)3-2-6-24-12-18-20-21-24/h9,11-13H,2-8,10H2,1H3,(H,17,25)
• InChIKey: PXLSOQDAFVWFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-(1H-tetrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.29594
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3273354
• LogD (pH = 7.4): -1.3273338
• Log P: -1.3273338
• Molar Refractivity: 110.6253 cm^3
• Polarizability: 35.701366 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.43
• LOG S: -1.92
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 7