1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

• ChemBase ID: 630925
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C(=O)N2CCC(Cn3ncc(c3)C)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-11-23-26(13-15)14-16-6-8-25(9-7-16)21(27)19-12-22-24-20(19)17-4-3-5-18(10-17)28-2/h3-5,10-13,16H,6-9,14H2,1-2H3,(H,22,24)
• InChIKey: IFTWBRMQODSVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.622603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.662441
• LogD (pH = 7.4): 2.6623313
• Log P: 2.6625912
• Molar Refractivity: 120.1282 cm^3
• Polarizability: 41.84763 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: 1.5
• LOG S: -3.25
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5