3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 756037
• Molecular Formular: C18H19FN4O2S
• Molecular Mass: 374.4324632
• Monoisotopic Mass: 374.12127509
• SMILES: c1(c2[nH]c3c(c2C)cccc3F)n(nc(n1)C1CC1)C1CS(=O)(=O)CC1
• Canonical SMILES: Fc1cccc2c1[nH]c(c2C)c1nc(nn1C1CCS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C18H19FN4O2S/c1-10-13-3-2-4-14(19)16(13)20-15(10)18-21-17(11-5-6-11)22-23(18)12-7-8-26(24,25)9-12/h2-4,11-12,20H,5-9H2,1H3
• InChIKey: FRGUWDZPVKGKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[3-cyclopropyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-5-yl]-7-fluoro-3-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.691597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4392886
• LogD (pH = 7.4): 2.4393172
• Log P: 2.4393196
• Molar Refractivity: 118.0333 cm^3
• Polarizability: 38.683697 Å^3
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.58
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 3