1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-methylpropyl)-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 825946
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1C)CC(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H27N5O/c1-6-8-22(12-16-18-7-9-20(16)4)17(23)15-11-14(10-13(2)3)19-21(15)5/h7,9,11,13H,6,8,10,12H2,1-5H3
• InChIKey: UBYAQPLNGUHNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-methylpropyl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-N-propylpyrazole-3-carboxamide
• Synonyms: 3-isobutyl-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -3.27
• Polar Surface Area: 55.95 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.416115
• LogD (pH = 7.4): 1.9471083
• Log P: 1.9647691
• Molar Refractivity: 103.1424 cm^3
• Polarizability: 34.561897 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 7