1-(2-cyclohexylethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 351395
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H26N6O/c25-18(19-11-16-14-7-4-8-15(14)20-21-16)17-12-24(23-22-17)10-9-13-5-2-1-3-6-13/h12-13H,1-11H2,(H,19,25)(H,20,21)
• InChIKey: TWAZPWBLIHNJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclohexylethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-cyclohexylethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-cyclohexylethyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5460825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.84309
• LogD (pH = 7.4): 2.8431742
• Log P: 2.843203
• Molar Refractivity: 108.035 cm^3
• Polarizability: 35.93394 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.52
• LOG S: -5.57
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6