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

• ChemBase ID: 851934
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H18N6O2/c1-2-12-7-14(26-23-12)9-19-18(25)16-8-13(21-22-16)10-24-11-20-15-5-3-4-6-17(15)24/h3-8,11H,2,9-10H2,1H3,(H,19,25)(H,21,22)
• InChIKey: VDRFNLHIZTYRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.594713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4476821
• LogD (pH = 7.4): 1.7013563
• Log P: 1.7329307
• Molar Refractivity: 96.7963 cm^3
• Polarizability: 36.6758 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: 1.78
• LOG S: -5.35
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5