N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 852088
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)Cn1ncnc1
• Canonical SMILES: O=C(Cn1ncnc1)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C13H18N6O/c1-10-6-15-19(11-4-2-3-5-11)13(10)17-12(20)7-18-9-14-8-16-18/h6,8-9,11H,2-5,7H2,1H3,(H,17,20)
• InChIKey: NCPCMCALYWNMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-(2-cyclopentyl-4-methylpyrazol-3-yl)-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.011881
• LogD (pH = 7.4): 1.0121422
• Log P: 1.0121458
• Molar Refractivity: 98.1085 cm^3
• Polarizability: 27.74945 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -2.78
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4