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

• ChemBase ID: 400993
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c(ncnc2)CCC)CC1)c1cc(ccc1)C
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C23H27N5O/c1-3-5-21-20(13-24-15-25-21)23(29)28-10-8-17(9-11-28)22-19(14-26-27-22)18-7-4-6-16(2)12-18/h4,6-7,12-15,17H,3,5,8-11H2,1-2H3,(H,26,27)
• InChIKey: OSYBSPWUBRYCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.61
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.2021873
• LogD (pH = 7.4): 3.2022688
• Log P: 3.2022698
• Molar Refractivity: 116.0184 cm^3
• Polarizability: 44.42378 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.289851
• H Acceptors: 4