1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 359858
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2n(ccn2)C(C)C)CC1
• Canonical SMILES: CC(c1ccn(n1)C1(CCN(CC1)Cc1nccn1C(C)C)C(=O)O)C
• InChI: InChI=1S/C19H29N5O2/c1-14(2)16-5-9-24(21-16)19(18(25)26)6-10-22(11-7-19)13-17-20-8-12-23(17)15(3)4/h5,8-9,12,14-15H,6-7,10-11,13H2,1-4H3,(H,25,26)
• InChIKey: RYBYSJFGDRQLSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-isopropylimidazol-2-yl)methyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.212822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25063872
• LogD (pH = 7.4): -0.49095517
• Log P: -0.25441393
• Molar Refractivity: 111.2883 cm^3
• Polarizability: 38.64078 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -6.01
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6