4-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(propan-2-yl)pyrimidine

• ChemBase ID: 340539
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2nc(ncc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1ccnc(n1)C(C)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-15(2)21-23-11-10-19(25-21)22(28)27-12-6-9-17(14-27)20-18(13-24-26-20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,17H,6,9,12,14H2,1-2H3,(H,24,26)
• InChIKey: XEFUWBUTJLSJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrimidine
• Synonyms: 2-isopropyl-4-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4486983
• LogD (pH = 7.4): 3.4487731
• Log P: 3.448774
• Molar Refractivity: 110.5128 cm^3
• Polarizability: 42.662777 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.32
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4