4-[1-cyclohexyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butanamide

• ChemBase ID: 846610
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nn(c(n1)CCCC(=O)N)C1CCCCC1)c1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)CCCc1nc(nn1C1CCCCC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N5O/c21-18(26)11-6-12-19-23-20(24-25(19)14-7-2-1-3-8-14)16-13-22-17-10-5-4-9-15(16)17/h4-5,9-10,13-14,22H,1-3,6-8,11-12H2,(H2,21,26)
• InChIKey: OKRFUALGRNQHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-cyclohexyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butanamide
• IUPAC Traditional name: 4-[2-cyclohexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]butanamide
• Synonyms: 4-[1-cyclohexyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.243205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4757528
• LogD (pH = 7.4): 3.4757612
• Log P: 3.475762
• Molar Refractivity: 123.4045 cm^3
• Polarizability: 40.56978 Å^3
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.23
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 6