6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 859439
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2n[nH]c(=O)cc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H21N5O2/c1-13-3-2-4-15(11-13)16-12-21-24-19(16)14-7-9-25(10-8-14)20(27)17-5-6-18(26)23-22-17/h2-6,11-12,14H,7-10H2,1H3,(H,21,24)(H,23,26)
• InChIKey: WIYQVQPRRUKVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-2H-pyridazin-3-one
• Synonyms: 6-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8810824
• LogD (pH = 7.4): 1.8792337
• Log P: 1.8811734
• Molar Refractivity: 104.4528 cm^3
• Polarizability: 39.705967 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.1
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 3