N-methyl-2-{4-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 697669
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c1(c2cn(nc2)CCC(C)C)cn(nc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1cnn(c1)CCC(C)C
• InChI: InChI=1S/C14H21N5O/c1-11(2)4-5-18-8-12(6-16-18)13-7-17-19(9-13)10-14(20)15-3/h6-9,11H,4-5,10H2,1-3H3,(H,15,20)
• InChIKey: FIOUVHZIXHFZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{4-[1-(3-methylbutyl)pyrazol-4-yl]pyrazol-1-yl}acetamide
• Synonyms: N-methyl-2-[1'-(3-methylbutyl)-1H,1'H-4,4'-bipyrazol-1-yl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.09
• LOG S: -2.14
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 100.2267 cm^3
• Polarizability: 30.756224 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.1477585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9817356
• LogD (pH = 7.4): 0.981825
• Log P: 0.9818262