(2,1,3-benzoxadiazol-5-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase ID: 816954
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(c(c(cn1)C(NCc1cc2c(non2)cc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc2c(c1)non2)C
• InChI: InChI=1S/C20H21N5O2/c1-13(21-11-15-4-9-19-20(10-15)24-27-23-19)18-12-22-25(14(18)2)16-5-7-17(26-3)8-6-16/h4-10,12-13,21H,11H2,1-3H3
• InChIKey: GHUBDJHBDPJXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl){1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3736132
• LogD (pH = 7.4): 2.0586455
• Log P: 3.150374
• Molar Refractivity: 104.3888 cm^3
• Polarizability: 40.971607 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.11
• LOG S: -3.91
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 5