N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 730945
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1ccc(cc1)c1cc[nH]n1)C
• InChI: InChI=1S/C17H20N6O2/c1-12(16-22-19-11-23(16)9-10-25-2)20-17(24)14-5-3-13(4-6-14)15-7-8-18-21-15/h3-8,11-12H,9-10H2,1-2H3,(H,18,21)(H,20,24)
• InChIKey: PEYVMWLLFDPZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.325297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8487481
• LogD (pH = 7.4): 0.8490013
• Log P: 0.84900457
• Molar Refractivity: 96.0294 cm^3
• Polarizability: 36.26566 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.05
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7