3-{3-[({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)methyl]-1H-indol-1-yl}propanamide

• ChemBase ID: 427155
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: n1(c(ncc1)C)c1c(CNCc2cn(c3c2cccc3)CCC(=O)N)cccc1
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C23H25N5O/c1-17-26-11-13-28(17)21-8-4-2-6-18(21)14-25-15-19-16-27(12-10-23(24)29)22-9-5-3-7-20(19)22/h2-9,11,13,16,25H,10,12,14-15H2,1H3,(H2,24,29)
• InChIKey: MVZJXARKSZLHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)methyl]-1H-indol-1-yl}propanamide
• IUPAC Traditional name: 3-{3-[({[2-(2-methylimidazol-1-yl)phenyl]methyl}amino)methyl]indol-1-yl}propanamide
• Synonyms: 3-[3-({[2-(2-methyl-1H-imidazol-1-yl)benzyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7166407
• LogD (pH = 7.4): 0.30942845
• Log P: 2.3727884
• Molar Refractivity: 124.8971 cm^3
• Polarizability: 45.97253 Å^3
• Polar Surface Area: 77.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.03
• LOG S: -3.76
• Polar Surface Area: 77.87 Å^2
• Rotatable Bonds: 8