1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 530175
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2nc([nH]c2)CCCC)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C17H25N5O2/c1-2-3-5-15-18-12-14(20-15)13-21-10-6-17(7-11-21,16(23)24)22-9-4-8-19-22/h4,8-9,12H,2-3,5-7,10-11,13H2,1H3,(H,18,20)(H,23,24)
• InChIKey: ANFURJMZSXCLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0937498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.99336374
• LogD (pH = 7.4): -1.1058218
• Log P: -0.96991575
• Molar Refractivity: 101.8517 cm^3
• Polarizability: 35.048733 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -4.46
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 7