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

• ChemBase ID: 430700
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cnc(nc2)C(C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C23H27N5O/c1-15(2)22-24-11-19(12-25-22)23(29)28-10-4-5-18(14-28)21-20(13-26-27-21)17-8-6-16(3)7-9-17/h6-9,11-13,15,18H,4-5,10,14H2,1-3H3,(H,26,27)
• InChIKey: PVOAIYILMMNFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5613935
• LogD (pH = 7.4): 3.561467
• Log P: 3.561468
• Molar Refractivity: 115.926 cm^3
• Polarizability: 44.423256 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: 2.66
• LOG S: -4.31
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4