N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-(1H-1,2,3-triazol-1-yl)acetamide

• ChemBase ID: 687723
• Molecular Formular: C11H14N6O
• Molecular Mass: 246.26846
• Monoisotopic Mass: 246.1229091
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1nncc1
• Canonical SMILES: O=C(Cn1ccnn1)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C11H14N6O/c1-16-10(6-9(14-16)8-2-3-8)13-11(18)7-17-5-4-12-15-17/h4-6,8H,2-3,7H2,1H3,(H,13,18)
• InChIKey: YVIBNLQQVZARCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.054769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3604597
• LogD (pH = 7.4): 0.3608271
• Log P: 0.3608327
• Molar Refractivity: 87.8277 cm^3
• Polarizability: 24.092237 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: -0.2
• LOG S: -2.14
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4