1-({3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

• ChemBase ID: 418083
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C24H24N4O/c1-17-7-2-4-9-20(17)23-11-6-13-28(23)24(29)21-15-19(25-26-21)16-27-14-12-18-8-3-5-10-22(18)27/h2-5,7-10,12,14-15,23H,6,11,13,16H2,1H3,(H,25,26)
• InChIKey: OIRJZVGXEZSWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole
• IUPAC Traditional name: 1-({5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)indole
• Synonyms: 1-[(3-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.53113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6316013
• LogD (pH = 7.4): 4.628523
• Log P: 4.631644
• Molar Refractivity: 115.5835 cm^3
• Polarizability: 44.5577 Å^3
• Polar Surface Area: 53.92 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: 2.83
• LOG S: -4.42
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4