N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 571250
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H22N6O/c23-16(15-12-7-4-8-13(12)19-21-15)17-9-14-20-18-10-22(14)11-5-2-1-3-6-11/h10-11H,1-9H2,(H,17,23)(H,19,21)
• InChIKey: QPXWMPUKHQUSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.003057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2509242
• LogD (pH = 7.4): 1.2510377
• Log P: 1.2510402
• Molar Refractivity: 89.2827 cm^3
• Polarizability: 32.2697 Å^3
• Polar Surface Area: 88.49 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: 0.92
• LOG S: -2.28
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4