1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 509858
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c26-21(20-18-6-3-7-19(18)22-23-20)25-12-10-24(11-13-25)17-9-8-15-4-1-2-5-16(15)14-17/h1-2,4-5,17H,3,6-14H2,(H,22,23)
• InChIKey: ILCCONLWPZPOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1599046
• LogD (pH = 7.4): 2.7914166
• Log P: 3.1375299
• Molar Refractivity: 104.1564 cm^3
• Polarizability: 38.85706 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.41
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2