1-(diphenylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 424342
• Molecular Formular: C26H23N5O2
• Molecular Mass: 437.49312
• Monoisotopic Mass: 437.185175
• SMILES: n1(nnc(c1)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H23N5O2/c1-33-22-12-13-23-20(15-22)14-21(28-23)16-27-26(32)24-17-31(30-29-24)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,17,25,28H,16H2,1H3,(H,27,32)
• InChIKey: LSJLVUCOIYCFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(diphenylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(diphenylmethyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.758468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5746746
• LogD (pH = 7.4): 4.574658
• Log P: 4.574675
• Molar Refractivity: 137.8567 cm^3
• Polarizability: 49.207306 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.81
• LOG S: -6.86
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6