3-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 599757
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(C1)c1cccc(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-3-17-16(18(20)22(2)21-17)12-23-9-5-8-15(11-23)13-6-4-7-14(10-13)19(24)25/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: PHCVPSQZITYODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -5.05

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.801041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77242696
• LogD (pH = 7.4): 0.7446434
• Log P: 0.77629876
• Molar Refractivity: 111.4932 cm^3
• Polarizability: 38.0996 Å^3
• Polar Surface Area: 58.36 Å^2