1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase ID: 387730
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: C1(N(Cc2[nH]nc(c2)CC)CCN(c2ncccn2)C1)C(=O)O
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCN(CC1C(=O)O)c1ncccn1
• InChI: InChI=1S/C15H20N6O2/c1-2-11-8-12(19-18-11)9-20-6-7-21(10-13(20)14(22)23)15-16-4-3-5-17-15/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,18,19)(H,22,23)
• InChIKey: ROMPTYSZTLYZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-[(5-ethyl-2H-pyrazol-3-yl)methyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• Synonyms: 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8470168
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8977519
• LogD (pH = 7.4): -2.178528
• Log P: -0.55387676
• Molar Refractivity: 86.3728 cm^3
• Polarizability: 32.08905 Å^3
• Polar Surface Area: 98.24 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: 1.39
• LOG S: -4.76
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5