4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase ID: 418450
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)c2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C22H27N5O/c1-16(2)20-14-21(25-24-20)18-7-11-26(12-8-18)22(28)19-6-3-5-17(13-19)15-27-10-4-9-23-27/h3-6,9-10,13-14,16,18H,7-8,11-12,15H2,1-2H3,(H,24,25)
• InChIKey: UZUHTYRZEHSPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC Traditional name: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine
• Synonyms: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2149675
• LogD (pH = 7.4): 3.2158728
• Log P: 3.2158842
• Molar Refractivity: 122.6662 cm^3
• Polarizability: 41.643288 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.64
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5