N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 628137
• Molecular Formular: C14H22N6O
• Molecular Mass: 290.36408
• Monoisotopic Mass: 290.18550935
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CCCn1ncnc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CCCn1ncnc1)C
• InChI: InChI=1S/C14H22N6O/c1-4-20-12(3)13(11(2)18-20)8-16-14(21)6-5-7-19-10-15-9-17-19/h9-10H,4-8H2,1-3H3,(H,16,21)
• InChIKey: UEFYAUHBKIOEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.152096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.027140811
• LogD (pH = 7.4): -0.024978083
• Log P: -0.024950445
• Molar Refractivity: 104.3992 cm^3
• Polarizability: 30.22614 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.28
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7