1-cycloheptyl-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 372358
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NC(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: CC(c1cnn(c1)c1ccccc1)NC(=O)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C21H26N6O/c1-16(17-13-22-26(14-17)18-9-7-4-8-10-18)23-21(28)20-15-27(25-24-20)19-11-5-2-3-6-12-19/h4,7-10,13-16,19H,2-3,5-6,11-12H2,1H3,(H,23,28)
• InChIKey: WSCRVEKLOUZSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-cycloheptyl-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.710828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9510722
• LogD (pH = 7.4): 3.9510834
• Log P: 3.9511025
• Molar Refractivity: 119.9298 cm^3
• Polarizability: 41.53363 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.64
• LOG S: -6.97
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5