1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 594276
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c26-21(20-14-19(22-23-20)16-5-6-16)25-11-9-24(10-12-25)18-8-7-15-3-1-2-4-17(15)13-18/h1-4,14,16,18H,5-13H2,(H,22,23)
• InChIKey: GWCXZKKINDJNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.688504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7551146
• LogD (pH = 7.4): 2.4160604
• Log P: 2.8110678
• Molar Refractivity: 103.4839 cm^3
• Polarizability: 38.93113 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.35
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3