1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 489745
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2cn(nc2)CC=C)CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-8-23-14-16(12-20-23)13-22-10-6-19(7-11-22,18(25)26)24-9-5-17(21-24)15(2)3/h4-5,9,12,14-15H,1,6-8,10-11,13H2,2-3H3,(H,25,26)
• InChIKey: DAUWJSYIYBDCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-isopropylpyrazol-1-yl)-1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine-4-carboxylic acid
• Synonyms: 1-[(1-allyl-1H-pyrazol-4-yl)methyl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.279897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33817688
• LogD (pH = 7.4): -0.38086468
• Log P: -0.33796692
• Molar Refractivity: 123.0085 cm^3
• Polarizability: 38.467987 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -5.6
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7