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

• ChemBase ID: 502034
• Molecular Formular: C25H29N5O
• Molecular Mass: 415.53066
• Monoisotopic Mass: 415.23721057
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C(Cn1nc(nc1C)C)C)C)c1ccccc1
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C25H29N5O/c1-15-11-21(13-26-25(31)16(2)14-30-19(5)27-18(4)29-30)24-22(12-15)17(3)23(28-24)20-9-7-6-8-10-20/h6-12,16,28H,13-14H2,1-5H3,(H,26,31)
• InChIKey: GMPJSIYLGCVEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.464751
• LogD (pH = 7.4): 4.465678
• Log P: 4.46569
• Molar Refractivity: 136.0732 cm^3
• Polarizability: 49.51371 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: 3.58
• LOG S: -5.29
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6