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

• ChemBase ID: 783351
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C)C
• InChI: InChI=1S/C22H27N5O/c1-4-27-14-20(16(3)25-27)22(28)26-11-5-6-18(13-26)21-19(12-23-24-21)17-9-7-15(2)8-10-17/h7-10,12,14,18H,4-6,11,13H2,1-3H3,(H,23,24)
• InChIKey: HZHWTDRGHJORHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.406329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8066995
• LogD (pH = 7.4): 2.8068979
• Log P: 2.8069005
• Molar Refractivity: 123.6794 cm^3
• Polarizability: 42.93582 Å^3
• Polar Surface Area: 66.81 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.4
• Polar Surface Area: 66.81 Å^2