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

• ChemBase ID: 438034
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C22H29N5O/c1-25(15-16-26-13-12-19-9-5-6-10-21(19)26)22(28)20-17-27(24-23-20)14-11-18-7-3-2-4-8-18/h5-6,9-10,12-13,17-18H,2-4,7-8,11,14-16H2,1H3
• InChIKey: XIZURZKUOCHLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3091297
• LogD (pH = 7.4): 4.3091297
• Log P: 4.3091297
• Molar Refractivity: 122.3134 cm^3
• Polarizability: 43.35158 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.38
• LOG S: -5.53
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 7