1-[(4-fluorophenyl)methyl]-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 438420
• Molecular Formular: C21H20FN5O
• Molecular Mass: 377.4148032
• Monoisotopic Mass: 377.16518851
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H20FN5O/c22-18-8-6-16(7-9-18)14-27-15-19(24-25-27)21(28)23-11-3-12-26-13-10-17-4-1-2-5-20(17)26/h1-2,4-10,13,15H,3,11-12,14H2,(H,23,28)
• InChIKey: QECDJUWHZJVKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-[3-(indol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5316901
• LogD (pH = 7.4): 3.531672
• Log P: 3.5316904
• Molar Refractivity: 116.6881 cm^3
• Polarizability: 40.42414 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -6.63
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7