N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 490819
• Molecular Formular: C16H21ClN6O
• Molecular Mass: 348.83054
• Monoisotopic Mass: 348.146537
• SMILES: C(=O)(C(n1nccc1)CC)NC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: CCC(n1cccn1)C(=O)NC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C16H21ClN6O/c1-2-13(23-9-3-8-18-23)16(24)19-12-6-10-22(11-7-12)15-5-4-14(17)20-21-15/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,19,24)
• InChIKey: WCAVMINQXRJMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Log P: 1.5262727
• Molar Refractivity: 106.6184 cm^3
• Polarizability: 35.13002 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.061744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5259774
• LogD (pH = 7.4): 1.5262688

供应商提供(Chembridge)

• Log P: 0.92
• LOG S: -2.53
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1