4-(1H-imidazol-1-ylmethyl)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase ID: 618698
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C20H23N5O3/c1-28-16-4-2-15(3-5-16)17-12-18(23-22-17)19(26)25-9-6-20(27,7-10-25)13-24-11-8-21-14-24/h2-5,8,11-12,14,27H,6-7,9-10,13H2,1H3,(H,22,23)
• InChIKey: ZTPHOWKTNFZYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.010756569
• LogD (pH = 7.4): 0.44987786
• Log P: 0.519583
• Molar Refractivity: 105.2765 cm^3
• Polarizability: 40.712296 Å^3
• Polar Surface Area: 96.27 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: -0.53
• LOG S: -2.84
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 5