1-(3-cyclopropyl-1H-1,2,4-triazole-5-carbonyl)-2-methyl-2,3-dihydro-1H-indole

• ChemBase ID: 341229
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c1(nc(n[nH]1)C1CC1)C(=O)N1C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)c1[nH]nc(n1)C1CC1)cccc2
• InChI: InChI=1S/C15H16N4O/c1-9-8-11-4-2-3-5-12(11)19(9)15(20)14-16-13(17-18-14)10-6-7-10/h2-5,9-10H,6-8H2,1H3,(H,16,17,18)
• InChIKey: XLBPLGGGISGUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclopropyl-1H-1,2,4-triazole-5-carbonyl)-2-methyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(5-cyclopropyl-2H-1,2,4-triazole-3-carbonyl)-2-methyl-2,3-dihydroindole
• Synonyms: 1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)carbonyl]-2-methylindoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.6415257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.572568
• LogD (pH = 7.4): 1.838596
• Log P: 2.601959
• Molar Refractivity: 76.7981 cm^3
• Polarizability: 28.392553 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.15
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2