3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-7-methyl-1H-indole

• ChemBase ID: 562313
• Molecular Formular: C15H17N3
• Molecular Mass: 239.31558
• Monoisotopic Mass: 239.14224756
• SMILES: c1(c2c[nH]c3c2cccc3C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1c[nH]c2c1cccc2C)C
• InChI: InChI=1S/C15H17N3/c1-4-18-9-14(11(3)17-18)13-8-16-15-10(2)6-5-7-12(13)15/h5-9,16H,4H2,1-3H3
• InChIKey: LSWLFZKVZCXVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-7-methyl-1H-indole
• IUPAC Traditional name: 3-(1-ethyl-3-methylpyrazol-4-yl)-7-methyl-1H-indole
• Synonyms: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-7-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.606826
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.148202
• LogD (pH = 7.4): 3.1486866
• Log P: 3.1486928
• Molar Refractivity: 85.5654 cm^3
• Polarizability: 30.56087 Å^3
• Polar Surface Area: 33.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.5
• LOG S: -3.94
• Polar Surface Area: 33.61 Å^2
• Rotatable Bonds: 2