4-(4H-1,2,4-triazol-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase ID: 340331
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1ccc(n2cnnc2)cc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(cc2)n2cnnc2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H21N5O/c1-13-8-17(20-19(9-13)14(2)15(3)25-20)10-22-21(27)16-4-6-18(7-5-16)26-11-23-24-12-26/h4-9,11-12,25H,10H2,1-3H3,(H,22,27)
• InChIKey: WYUYMZJCADKJMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8997781
• LogD (pH = 7.4): 2.8999126
• Log P: 2.8999143
• Molar Refractivity: 119.1289 cm^3
• Polarizability: 41.311306 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -4.69
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4