2-{5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 702881
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(c2nccnc2C)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C15H19N5O2/c1-10-15(17-5-4-16-10)20-6-2-11(3-7-20)13-8-12(18-19-13)9-14(21)22/h4-5,8,11H,2-3,6-7,9H2,1H3,(H,18,19)(H,21,22)
• InChIKey: LMDBNEXVJHWGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC Traditional name: {5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• Synonyms: {5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.933726
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7803068
• LogD (pH = 7.4): -2.39372
• Log P: 0.65851676
• Molar Refractivity: 82.4409 cm^3
• Polarizability: 30.484324 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -1.7
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4