4-(1-methyl-1H-imidazol-2-yl)-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 617779
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCC(CC1)c1nccn1C)C)C
• InChI: InChI=1S/C20H27N7O/c1-13-18(14(2)25(4)22-13)16-12-17(26(5)23-16)20(28)27-9-6-15(7-10-27)19-21-8-11-24(19)3/h8,11-12,15H,6-7,9-10H2,1-5H3
• InChIKey: OKAAGHCSDIXWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-imidazol-2-yl)-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-4-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1,1',3',5'-tetramethyl-5-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1H,1'H-3,4'-bipyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21202323
• LogD (pH = 7.4): 0.87629324
• Log P: 0.9089396
• Molar Refractivity: 131.2079 cm^3
• Polarizability: 41.43762 Å^3
• Polar Surface Area: 73.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.7
• LOG S: -2.69
• Polar Surface Area: 73.77 Å^2
• Rotatable Bonds: 3