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

• ChemBase ID: 596990
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)n[nH]c2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-13-9-10-16-15(12-13)18(24-23-16)21(27)26-11-5-8-17(26)20-22-19(25-28-20)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H,23,24)
• InChIKey: RTOLGRSCOBJWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.375407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1291857
• LogD (pH = 7.4): 4.1287456
• Log P: 4.129192
• Molar Refractivity: 116.8672 cm^3
• Polarizability: 40.863144 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -3.95
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3