N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-cycloheptyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 616419
• Molecular Formular: C21H26ClN5O
• Molecular Mass: 399.91704
• Monoisotopic Mass: 399.18258816
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCCc1c([nH]c2c1cc(cc2)Cl)C
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C21H26ClN5O/c1-14-17(18-12-15(22)8-9-19(18)24-14)10-11-23-21(28)20-13-27(26-25-20)16-6-4-2-3-5-7-16/h8-9,12-13,16,24H,2-7,10-11H2,1H3,(H,23,28)
• InChIKey: LXDLBCXUBVFBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-cycloheptyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-cycloheptyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-cycloheptyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.639738
• LogD (pH = 7.4): 4.63972
• Log P: 4.639738
• Molar Refractivity: 122.9453 cm^3
• Polarizability: 43.286785 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.73
• LOG S: -7.41
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5