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

• ChemBase ID: 654590
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(n(nc(n1)C)c1cc2c(OCO2)cc1)C1Nc2c(C1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)CC(N2)c1nc(nn1c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H18N4O2/c1-11-3-5-15-13(7-11)8-16(21-15)19-20-12(2)22-23(19)14-4-6-17-18(9-14)25-10-24-17/h3-7,9,16,21H,8,10H2,1-2H3
• InChIKey: QPNCXZIGDQKGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.461567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6786232
• LogD (pH = 7.4): 3.6790705
• Log P: 3.6790762
• Molar Refractivity: 96.2146 cm^3
• Polarizability: 36.116283 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.33
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 2