N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,1,3-benzoxadiazole-5-carboxamide

• ChemBase ID: 845853
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: n1(ncc(c1)CN(C(=O)c1cc2c(non2)cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H17N5O3/c1-23(19(25)14-6-7-17-18(8-14)22-27-21-17)11-13-10-20-24(12-13)15-4-3-5-16(9-15)26-2/h3-10,12H,11H2,1-2H3
• InChIKey: YTFCEZLMQUNCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
• Synonyms: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,1,3-benzoxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.27385
• LogD (pH = 7.4): 2.273881
• Log P: 2.2738812
• Molar Refractivity: 100.4441 cm^3
• Polarizability: 38.675755 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.2
• LOG S: -2.87
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5