3-(4-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 388292
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H22N4O3/c1-24(12-18-15-5-3-4-6-19(15)27-23-18)20(25)17-11-16(21-22-17)13-7-9-14(26-2)10-8-13/h7-11H,3-6,12H2,1-2H3,(H,21,22)
• InChIKey: HCZFXNAPOPJAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.428231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7575936
• LogD (pH = 7.4): 2.7537146
• Log P: 2.757666
• Molar Refractivity: 102.7682 cm^3
• Polarizability: 39.179855 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.05
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5