N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-chloro-3-phenyl-1H-indole-2-carboxamide

• ChemBase ID: 640884
• Molecular Formular: C18H15ClN6O
• Molecular Mass: 366.8043
• Monoisotopic Mass: 366.09958681
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)NCc1nc([nH]n1)N
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H15ClN6O/c19-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)16(22-13)17(26)21-9-14-23-18(20)25-24-14/h1-8,22H,9H2,(H,21,26)(H3,20,23,24,25)
• InChIKey: XQNGGCYIJOCSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-chloro-3-phenyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-chloro-3-phenyl-1H-indole-2-carboxamide
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-chloro-3-phenyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367583
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.9539747
• LogD (pH = 7.4): 2.926797
• Log P: 2.9701264
• Molar Refractivity: 102.0966 cm^3
• Polarizability: 39.67525 Å^3
• Polar Surface Area: 112.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.98
• LOG S: -4.42
• Polar Surface Area: 112.48 Å^2
• Rotatable Bonds: 4