1-(6-carbamoylpyrazin-2-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 490777
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2nc(C(=O)N)cnc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1cncc(n1)C(=O)N)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H22N6O3/c1-11(2)12-3-6-23(21-12)17(16(25)26)4-7-22(8-5-17)14-10-19-9-13(20-14)15(18)24/h3,6,9-11H,4-5,7-8H2,1-2H3,(H2,18,24)(H,25,26)
• InChIKey: IIQCEQHFVWBVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-carbamoylpyrazin-2-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-carbamoylpyrazin-2-yl)-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[6-(aminocarbonyl)pyrazin-2-yl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.401642
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3970789
• LogD (pH = 7.4): -2.6324663
• Log P: 0.4663906
• Molar Refractivity: 105.5344 cm^3
• Polarizability: 35.297165 Å^3
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.55
• LOG S: -3.14
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 5