1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 464342
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)n1cncc1
• InChI: InChI=1S/C17H25N5O2/c1-16(2,3)14-10-13(19-20-14)11-21-7-4-17(5-8-21,15(23)24)22-9-6-18-12-22/h6,9-10,12H,4-5,7-8,11H2,1-3H3,(H,19,20)(H,23,24)
• InChIKey: JOAVUIBDARTUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9869924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0398108
• LogD (pH = 7.4): -0.4623893
• Log P: -0.38523442
• Molar Refractivity: 91.8062 cm^3
• Polarizability: 35.0458 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -4.8
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5