N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 384975
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C16H19N5O2/c1-20-13-6-4-3-5-12(13)9-14(20)16(22)17-10-15-19-18-11-21(15)7-8-23-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,22)
• InChIKey: SYHSODQSYFBDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.716541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1853055
• LogD (pH = 7.4): 0.18541837
• Log P: 0.1854198
• Molar Refractivity: 88.9446 cm^3
• Polarizability: 33.636486 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -2.92
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6