N,3,4,7-tetramethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 862992
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C19H25N5O/c1-6-9-24-11-20-22-15(24)10-23(5)19(25)18-14(4)16-12(2)7-8-13(3)17(16)21-18/h7-8,11,21H,6,9-10H2,1-5H3
• InChIKey: ZOFDNJGLBVLWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,4,7-tetramethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: N,3,4,7-tetramethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide
• Synonyms: N,3,4,7-tetramethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.19543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.651872
• LogD (pH = 7.4): 2.6519883
• Log P: 2.65199
• Molar Refractivity: 102.2973 cm^3
• Polarizability: 38.31714 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -3.17
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5