N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 673375
• Molecular Formular: C15H15F2N5O3
• Molecular Mass: 351.3081064
• Monoisotopic Mass: 351.11429581
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc3OC(Oc3cc2)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C15H15F2N5O3/c1-8-18-13(21-20-8)10-3-2-6-22(10)14(23)19-9-4-5-11-12(7-9)25-15(16,17)24-11/h4-5,7,10H,2-3,6H2,1H3,(H,19,23)(H,18,20,21)
• InChIKey: UFHZJSRNGXUSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.333551
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.264078
• LogD (pH = 7.4): 3.2182953
• Log P: 3.2647467
• Molar Refractivity: 81.9397 cm^3
• Polarizability: 30.610508 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -3.27
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 2