3-({2-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 423724
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H26N6O/c1-2-4-19-18(14-24-25-19)21(28)26-10-6-17(7-11-26)20-23-9-12-27(20)15-16-5-3-8-22-13-16/h3,5,8-9,12-14,17H,2,4,6-7,10-11,15H2,1H3,(H,24,25)
• InChIKey: RSSKVONGWYVMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({2-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 3-[(2-{1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -1.43

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.472991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0277568
• LogD (pH = 7.4): 1.8257992
• Log P: 1.8566705
• Molar Refractivity: 108.9807 cm^3
• Polarizability: 40.76686 Å^3
• Polar Surface Area: 79.7 Å^2