[(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 483844
• Molecular Formular: C22H24N4
• Molecular Mass: 344.45276
• Monoisotopic Mass: 344.20009679
• SMILES: [nH]1c(c(c2c1ccc(c2)CNCc1c(n[nH]c1)c1ccccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H24N4/c1-3-20-15(2)19-11-16(9-10-21(19)25-20)12-23-13-18-14-24-26-22(18)17-7-5-4-6-8-17/h4-11,14,23,25H,3,12-13H2,1-2H3,(H,24,26)
• InChIKey: YQMAVEDYOKKUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: [(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• Synonyms: 1-(2-ethyl-3-methyl-1H-indol-5-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477085
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8743037
• LogD (pH = 7.4): 3.321202
• Log P: 4.9275947
• Molar Refractivity: 108.1716 cm^3
• Polarizability: 43.63745 Å^3
• Polar Surface Area: 56.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 4.03
• LOG S: -4.67
• Polar Surface Area: 56.5 Å^2
• Rotatable Bonds: 5