4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase ID: 683797
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C21H26N6O/c1-16(2)13-18-15-27(24-23-18)19-7-11-25(12-8-19)21(28)17-5-3-6-20(14-17)26-10-4-9-22-26/h3-6,9-10,14-16,19H,7-8,11-13H2,1-2H3
• InChIKey: IYQKOFLDKBMBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-1-[3-(pyrazol-1-yl)benzoyl]piperidine
• Synonyms: 4-(4-isobutyl-1H-1,2,3-triazol-1-yl)-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7773554
• LogD (pH = 7.4): 2.7774165
• Log P: 2.7774172
• Molar Refractivity: 120.4409 cm^3
• Polarizability: 41.52997 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -3.84
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5