N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 471287
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc2c(c1)nc(n2C)C)CC(C)C
• InChI: InChI=1S/C20H27N5O/c1-6-25-19(11-16(23-25)9-13(2)3)20(26)21-12-15-7-8-18-17(10-15)22-14(4)24(18)5/h7-8,10-11,13H,6,9,12H2,1-5H3,(H,21,26)
• InChIKey: BGYVUICGQXHIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.014103
• LogD (pH = 7.4): 2.6512434
• Log P: 2.6731973
• Molar Refractivity: 114.7911 cm^3
• Polarizability: 40.13692 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.23
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6