3-cyclohexyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 511337
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(C(=O)NC(Cn2ncnc2)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC(Cn1ncnc1)NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C15H22N6O/c1-11(8-21-10-16-9-18-21)19-15(22)13-7-17-20-14(13)12-5-3-2-4-6-12/h7,9-12H,2-6,8H2,1H3,(H,17,20)(H,19,22)
• InChIKey: IIAMKKMLMNELBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3135605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.555899
• LogD (pH = 7.4): 1.5557249
• Log P: 1.5562549
• Molar Refractivity: 96.0995 cm^3
• Polarizability: 31.294907 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -2.67
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5