1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 746830
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C23H29N5O/c1-4-6-19-14-21(27(3)26-19)23(29)28-11-9-17(10-12-28)22-20(15-24-25-22)18-8-5-7-16(2)13-18/h5,7-8,13-15,17H,4,6,9-12H2,1-3H3,(H,24,25)
• InChIKey: PPSSQCCYKQWSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.42
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.77

JChem

• Molar Refractivity: 128.135 cm^3
• Polarizability: 44.782314 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.289851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4734855
• LogD (pH = 7.4): 3.4736395
• Log P: 3.4736414