3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(propan-2-yl)pyridazine

• ChemBase ID: 772582
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: c1(C2CN(c3nnc(cc3)C(C)C)CCC2)c(cn[nH]1)CC
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)c1ccc(nn1)C(C)C
• InChI: InChI=1S/C17H25N5/c1-4-13-10-18-21-17(13)14-6-5-9-22(11-14)16-8-7-15(12(2)3)19-20-16/h7-8,10,12,14H,4-6,9,11H2,1-3H3,(H,18,21)
• InChIKey: AESKDDWGRMSVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(propan-2-yl)pyridazine
• IUPAC Traditional name: 3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-6-isopropylpyridazine
• Synonyms: 3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-isopropylpyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.251315
• LogD (pH = 7.4): 3.2699223
• Log P: 3.2701645
• Molar Refractivity: 92.2703 cm^3
• Polarizability: 33.534325 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -3.82
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4