3-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1H-indazole

• ChemBase ID: 335980
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: c1(C(=O)N2C(c3nc(n[nH]3)C)CCC2)n[nH]c2c1cccc2
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C15H16N6O/c1-9-16-14(20-17-9)12-7-4-8-21(12)15(22)13-10-5-2-3-6-11(10)18-19-13/h2-3,5-6,12H,4,7-8H2,1H3,(H,18,19)(H,16,17,20)
• InChIKey: LLGSSCINHIDSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.329303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6293031
• LogD (pH = 7.4): 1.583022
• Log P: 1.6299782
• Molar Refractivity: 83.2847 cm^3
• Polarizability: 31.40601 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.85
• LOG S: -1.95
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2