1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 712635
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CN2N=C(CC2)C)CC1
• Canonical SMILES: CC1=NN(CC1)CC(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C15H21N5O3/c1-12-3-8-19(17-12)11-13(21)18-9-4-15(5-10-18,14(22)23)20-7-2-6-16-20/h2,6-7H,3-5,8-11H2,1H3,(H,22,23)
• InChIKey: WADQGXKGYUBGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.723892
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.936707
• LogD (pH = 7.4): -4.3641496
• Log P: -1.5743098
• Molar Refractivity: 93.7346 cm^3
• Polarizability: 31.734737 Å^3
• Polar Surface Area: 91.03 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: -1.62
• LOG S: -1.46
• Polar Surface Area: 91.03 Å^2
• Rotatable Bonds: 4