N-methyl-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(1H-pyrazol-5-ylmethyl)acetamide

• ChemBase ID: 538463
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: O=C(N(Cc1ccn[nH]1)C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C16H22N6O2/c1-20(11-13-5-6-17-19-13)16(24)12-22-15(23)9-14(10-18-22)21-7-3-2-4-8-21/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,17,19)
• InChIKey: UJYHWXYEMBVHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(1H-pyrazol-5-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]-N-(2H-pyrazol-3-ylmethyl)acetamide
• Synonyms: N-methyl-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]-N-(1H-pyrazol-5-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48040196
• LogD (pH = 7.4): -0.48025936
• Log P: -0.4802564
• Molar Refractivity: 92.5715 cm^3
• Polarizability: 33.70516 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.99
• LOG S: -2.07
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 5