3-(1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)pyridine

• ChemBase ID: 357824
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-14-10-15(2)26(24-14)13-17-11-18(23-22-17)20(27)25-9-4-3-7-19(25)16-6-5-8-21-12-16/h5-6,8,10-12,19H,3-4,7,9,13H2,1-2H3,(H,22,23)
• InChIKey: ZEHUHRFEBXMYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 3-(1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)pyridine
• Synonyms: 3-[1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.08516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.710084
• LogD (pH = 7.4): 1.7718289
• Log P: 1.7814722
• Molar Refractivity: 115.6478 cm^3
• Polarizability: 38.843616 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -5.67
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4