1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase ID: 611125
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-27-17-5-2-4-16(12-17)18-13-19(23-22-18)20(26)24-10-6-15(7-11-24)14-25-9-3-8-21-25/h2-5,8-9,12-13,15H,6-7,10-11,14H2,1H3,(H,22,23)
• InChIKey: ABBGCKVWIMTOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.331954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0689564
• LogD (pH = 7.4): 2.064243
• Log P: 2.069171
• Molar Refractivity: 114.9645 cm^3
• Polarizability: 40.083836 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.48
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5