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

• ChemBase ID: 827463
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: C1(n2nccc2)(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)n1cccn1
• InChI: InChI=1S/C17H25N5O2/c1-16(2,3)14-11-13(19-20-14)12-21-9-5-17(6-10-21,15(23)24)22-8-4-7-18-22/h4,7-8,11H,5-6,9-10,12H2,1-3H3,(H,19,20)(H,23,24)
• InChIKey: WLWKYGFBGXRAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0403907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0135213
• LogD (pH = 7.4): -1.2382686
• Log P: -1.0132923
• Molar Refractivity: 102.8581 cm^3
• Polarizability: 35.04038 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: 1.69
• LOG S: -5.13
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5