[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase ID: 449018
• Molecular Formular: C27H28N4O
• Molecular Mass: 424.53742
• Monoisotopic Mass: 424.22631154
• SMILES: n1(c(c(cn1)C(NCc1[nH]c2c(c1C)cc(cc2)OC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C27H28N4O/c1-17-23-14-21(32-4)12-13-25(23)30-26(17)16-28-18(2)24-15-29-31(19(24)3)27-11-7-9-20-8-5-6-10-22(20)27/h5-15,18,28,30H,16H2,1-4H3
• InChIKey: IRJIGUXICMHCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC Traditional name: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• Synonyms: N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethanamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 54.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 17.047232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6082904
• LogD (pH = 7.4): 4.314203
• Log P: 5.3220124
• Molar Refractivity: 130.7674 cm^3
• Polarizability: 52.985218 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 54.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 4.88
• LOG S: -6.36