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

• ChemBase ID: 822689
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCc1n(cnn1)C1CCCCC1)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H25N5O/c1-14-7-6-8-15-11-17(24(2)19(14)15)20(26)21-12-18-23-22-13-25(18)16-9-4-3-5-10-16/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3,(H,21,26)
• InChIKey: OKURPARBAWIRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.90443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5449753
• LogD (pH = 7.4): 2.545086
• Log P: 2.5450873
• Molar Refractivity: 103.9565 cm^3
• Polarizability: 39.504154 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.03
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4