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

• ChemBase ID: 355239
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H20N6O2/c1-3-13-8-15(27-24-13)10-20-19(26)17-9-14(22-23-17)11-25-12(2)21-16-6-4-5-7-18(16)25/h4-9H,3,10-11H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: ONQRPUUNJYRBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.589868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.202783
• LogD (pH = 7.4): 1.809157
• Log P: 1.8559954
• Molar Refractivity: 101.237 cm^3
• Polarizability: 38.435516 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.05
• LOG S: -5.73
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5