4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine

• ChemBase ID: 320342
• Molecular Formular: C21H25ClN6
• Molecular Mass: 396.9164
• Monoisotopic Mass: 396.18292251
• SMILES: n1n2c(cc1CN1CCC(c3cc(n[nH]3)c3c(Cl)cccc3)CC1)CNCC2
• Canonical SMILES: Clc1ccccc1c1n[nH]c(c1)C1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H25ClN6/c22-19-4-2-1-3-18(19)21-12-20(24-25-21)15-5-8-27(9-6-15)14-16-11-17-13-23-7-10-28(17)26-16/h1-4,11-12,15,23H,5-10,13-14H2,(H,24,25)
• InChIKey: ACEMXLIYGWTVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC Traditional name: 4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• Synonyms: 2-({4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2296003
• LogD (pH = 7.4): 2.0321383
• Log P: 2.7853405
• Molar Refractivity: 124.1349 cm^3
• Polarizability: 44.370342 Å^3
• Polar Surface Area: 61.77 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: 1.41
• LOG S: -2.29
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4