4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 331074
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C19H21N5O3/c1-14-20-11-15(12-21-14)13-23-8-5-19(6-9-23,18(25)26)24-7-4-16(22-24)17-3-2-10-27-17/h2-4,7,10-12H,5-6,8-9,13H2,1H3,(H,25,26)
• InChIKey: DVESBZQNBZCLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4736261
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6053492
• LogD (pH = 7.4): -1.6651
• Log P: -1.6050428
• Molar Refractivity: 109.5933 cm^3
• Polarizability: 38.738544 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.85
• LOG S: -4.67
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5