2-[5-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid

• ChemBase ID: 395780
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C18H20N6O3/c1-11-8-19-17-14(9-20-24(17)10-11)18(27)23-4-2-12(3-5-23)15-6-13(21-22-15)7-16(25)26/h6,8-10,12H,2-5,7H2,1H3,(H,21,22)(H,25,26)
• InChIKey: DGSKWCLCWXPCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid
• Synonyms: (5-{1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.059709
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.55075157
• LogD (pH = 7.4): -2.2208107
• Log P: 0.90540564
• Molar Refractivity: 109.0497 cm^3
• Polarizability: 36.16386 Å^3
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.84
• LOG S: -1.62
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 4