N-(1H-indol-4-ylmethyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 759044
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H21N5O/c27-21(23-14-17-9-4-10-19-18(17)11-12-22-19)20-15-26(25-24-20)13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-12,15,22H,5,8,13-14H2,(H,23,27)
• InChIKey: CHYSIWWKJWXFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-ylmethyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-4-ylmethyl)-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1H-indol-4-ylmethyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.669017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7613344
• LogD (pH = 7.4): 3.7613142
• Log P: 3.761335
• Molar Refractivity: 116.5892 cm^3
• Polarizability: 40.709568 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.29
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7