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

• ChemBase ID: 396758
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: n1c(n[nH]c1Cc1cn(c2c1cccc2)C)C1CC1
• Canonical SMILES: Cn1cc(c2c1cccc2)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H16N4/c1-19-9-11(12-4-2-3-5-13(12)19)8-14-16-15(18-17-14)10-6-7-10/h2-5,9-10H,6-8H2,1H3,(H,16,17,18)
• InChIKey: RFAUNGATVRRMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.683479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2333279
• LogD (pH = 7.4): 3.231477
• Log P: 3.2336726
• Molar Refractivity: 76.0889 cm^3
• Polarizability: 29.305958 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.6
• LOG S: -2.41
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3