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

• ChemBase ID: 547129
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H21N5O2/c1-26-15-6-2-4-13(10-15)17-11-18(23-22-17)19(25)24-9-3-5-14(12-24)16-7-8-20-21-16/h2,4,6-8,10-11,14H,3,5,9,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: RSZIVUJJIYWBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.331348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8295664
• LogD (pH = 7.4): 1.8248701
• Log P: 1.8298051
• Molar Refractivity: 100.0508 cm^3
• Polarizability: 38.32091 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.33
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 4