4-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase ID: 515297
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2n[nH]cc2)CC1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C15H21N5O/c1-11(2)20-10-7-16-14(20)12-4-8-19(9-5-12)15(21)13-3-6-17-18-13/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,17,18)
• InChIKey: QWFTXMAZQXZTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-isopropylimidazol-2-yl)-1-(1H-pyrazole-3-carbonyl)piperidine
• Synonyms: 4-(1-isopropyl-1H-imidazol-2-yl)-1-(1H-pyrazol-3-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56368834
• LogD (pH = 7.4): 1.2030481
• Log P: 1.2326285
• Molar Refractivity: 81.501 cm^3
• Polarizability: 30.325737 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.64
• LOG S: -2.06
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3