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

• ChemBase ID: 489808
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCCn2nccc2)CC1)C
• Canonical SMILES: O=C(NCC1CCN(CC1)c1cnn(c(=O)c1)C)CCCn1cccn1
• InChI: InChI=1S/C18H26N6O2/c1-22-18(26)12-16(14-21-22)23-10-5-15(6-11-23)13-19-17(25)4-2-8-24-9-3-7-20-24/h3,7,9,12,14-15H,2,4-6,8,10-11,13H2,1H3,(H,19,25)
• InChIKey: CVNFCZZJABPLOR-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-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-(pyrazol-1-yl)butanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.48844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27907726
• LogD (pH = 7.4): -0.27894133
• Log P: -0.2789396
• Molar Refractivity: 112.0521 cm^3
• Polarizability: 37.374714 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.55
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7