3,5,7-trimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 401883
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C20H20N6O/c1-12-7-13(2)17-16(8-12)14(3)18(25-17)20(27)23-9-15-5-4-6-22-19(15)26-11-21-10-24-26/h4-8,10-11,25H,9H2,1-3H3,(H,23,27)
• InChIKey: KZVJXUDWDFXQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5,7-trimethyl-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: 3,5,7-trimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1070576
• LogD (pH = 7.4): 3.1071453
• Log P: 3.1071465
• Molar Refractivity: 106.4257 cm^3
• Polarizability: 39.721634 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -4.17
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4