N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-indazole-3-carboxamide

• ChemBase ID: 766337
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C18H16N6O/c1-11-19-16(23-21-11)10-12-6-8-13(9-7-12)20-18(25)17-14-4-2-3-5-15(14)22-24-17/h2-9H,10H2,1H3,(H,20,25)(H,22,24)(H,19,21,23)
• InChIKey: UFEKLRNZDMBOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.815573
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7726796
• LogD (pH = 7.4): 1.7739353
• Log P: 1.7755904
• Molar Refractivity: 98.0089 cm^3
• Polarizability: 36.31456 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.92
• LOG S: -3.26
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4