N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase ID: 862031
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc3n(c2)nnn3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H18N6O/c1-10-6-14(17-15(7-10)11(2)12(3)20-17)8-19-18(25)13-4-5-16-21-22-23-24(16)9-13/h4-7,9,20H,8H2,1-3H3,(H,19,25)
• InChIKey: RXEDNZPJVYSNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• Synonyms: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.926888
• LogD (pH = 7.4): 2.926888
• Log P: 2.9268882
• Molar Refractivity: 109.0571 cm^3
• Polarizability: 36.28517 Å^3
• Polar Surface Area: 87.97 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: 2.35
• LOG S: -4.75
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 3