1-(3,6-dimethylpyrazin-2-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 585787
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1)C
• InChI: InChI=1S/C19H21N5O3/c1-13-12-20-14(2)17(21-13)23-9-6-19(7-10-23,18(25)26)24-8-5-15(22-24)16-4-3-11-27-16/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,25,26)
• InChIKey: CSLBAZDZLNJOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethylpyrazin-2-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,6-dimethylpyrazin-2-yl)-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• Synonyms: 1-(3,6-dimethylpyrazin-2-yl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1430025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15367635
• LogD (pH = 7.4): -1.5401348
• Log P: 1.3526361
• Molar Refractivity: 109.3732 cm^3
• Polarizability: 38.284435 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.34
• LOG S: -3.48
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4