3-{[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]sulfanyl}-1-methyl-1H-indole

• ChemBase ID: 672215
• Molecular Formular: C15H16N4S
• Molecular Mass: 284.37934
• Monoisotopic Mass: 284.10956753
• SMILES: n1c(n[nH]c1CSc1cn(c2c1cccc2)C)C1CC1
• Canonical SMILES: Cn1cc(c2c1cccc2)SCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H16N4S/c1-19-8-13(11-4-2-3-5-12(11)19)20-9-14-16-15(18-17-14)10-6-7-10/h2-5,8,10H,6-7,9H2,1H3,(H,16,17,18)
• InChIKey: BPKOXDQDUZJOPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]sulfanyl}-1-methyl-1H-indole
• IUPAC Traditional name: 3-{[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]sulfanyl}-1-methylindole
• Synonyms: 3-{[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thio}-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.160878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4242046
• LogD (pH = 7.4): 3.3578317
• Log P: 3.4251764
• Molar Refractivity: 83.7724 cm^3
• Polarizability: 32.431377 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.01
• LOG S: -2.99
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4