3-[3-({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 717015
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n1(c(nnc1)CNCc1cn(c2c1cccc2)CCC(=O)N)C1CCCCC1
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1nncn1C1CCCCC1
• InChI: InChI=1S/C21H28N6O/c22-20(28)10-11-26-14-16(18-8-4-5-9-19(18)26)12-23-13-21-25-24-15-27(21)17-6-2-1-3-7-17/h4-5,8-9,14-15,17,23H,1-3,6-7,10-13H2,(H2,22,28)
• InChIKey: QMDVGIOJMDCVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.5031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2886865
• LogD (pH = 7.4): 1.2495806
• Log P: 1.5037506
• Molar Refractivity: 110.9169 cm^3
• Polarizability: 43.24049 Å^3
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.56
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 8