N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 635259
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCn1ncnc1)C)c1ccccc1
• Canonical SMILES: O=C(CCn1cncn1)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-15-10-18(12-24-20(28)8-9-27-14-23-13-25-27)22-19(11-15)16(2)21(26-22)17-6-4-3-5-7-17/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3,(H,24,28)
• InChIKey: CVEHFUCPPILUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.461982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2633772
• LogD (pH = 7.4): 3.263617
• Log P: 3.2636201
• Molar Refractivity: 122.4336 cm^3
• Polarizability: 44.139324 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -4.25
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6