N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 621518
• Molecular Formular: C18H15N5O3
• Molecular Mass: 349.3434
• Monoisotopic Mass: 349.11748937
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C18H15N5O3/c1-25-13-4-2-3-12(8-13)17-14(10-20-21-17)18(24)19-9-11-5-6-15-16(7-11)23-26-22-15/h2-8,10H,9H2,1H3,(H,19,24)(H,20,21)
• InChIKey: XYWPGAHDRLJNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.734117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3015974
• LogD (pH = 7.4): 2.2996535
• Log P: 2.3016465
• Molar Refractivity: 95.6373 cm^3
• Polarizability: 37.51481 Å^3
• Polar Surface Area: 105.93 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: 2.31
• LOG S: -3.72
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 5