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

• ChemBase ID: 382597
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(OC)ccc4)cn[nH]3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C22H27N5O2/c1-3-5-17-13-20(25-24-17)22(28)27-10-8-15(9-11-27)21-19(14-23-26-21)16-6-4-7-18(12-16)29-2/h4,6-7,12-15H,3,5,8-11H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: XETUWEVTRWCSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.678662
• LogD (pH = 7.4): 2.6770632
• Log P: 2.6788728
• Molar Refractivity: 114.341 cm^3
• Polarizability: 43.76587 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.96
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 6