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

• ChemBase ID: 820793
• Molecular Formular: C21H18N6O2
• Molecular Mass: 386.40662
• Monoisotopic Mass: 386.14912385
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCc1nc2c(o1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C21H18N6O2/c1-13-23-15-6-2-4-8-18(15)27(13)12-14-10-17(26-25-14)21(28)22-11-20-24-16-7-3-5-9-19(16)29-20/h2-10H,11-12H2,1H3,(H,22,28)(H,25,26)
• InChIKey: HSUWVKLYCSGRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.582824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5061179
• LogD (pH = 7.4): 2.1120892
• Log P: 2.159329
• Molar Refractivity: 106.6912 cm^3
• Polarizability: 42.340897 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.54
• LOG S: -5.65
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5