N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 625064
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n1nc2c(n1C)ncc(C(=O)NCc1cc3c(c([nH]c3cc1)C)C)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H18N6O/c1-10-11(2)21-15-5-4-12(6-14(10)15)8-20-18(25)13-7-16-17(19-9-13)24(3)23-22-16/h4-7,9,21H,8H2,1-3H3,(H,20,25)
• InChIKey: KZRUJKPNPSJALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.119977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1852813
• LogD (pH = 7.4): 2.185282
• Log P: 2.185282
• Molar Refractivity: 106.9349 cm^3
• Polarizability: 36.971737 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -4.56
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3