2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}propanamide

• ChemBase ID: 760733
• Molecular Formular: C21H23N7O
• Molecular Mass: 389.45362
• Monoisotopic Mass: 389.19640839
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)NCc1nc(n[nH]1)c1ccncc1)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)NCc1[nH]nc(n1)c1ccncc1)C)cccc2
• InChI: InChI=1S/C21H23N7O/c1-3-6-19-24-16-7-4-5-8-17(16)28(19)14(2)21(29)23-13-18-25-20(27-26-18)15-9-11-22-12-10-15/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,23,29)(H,25,26,27)
• InChIKey: VNJHAOIJNORTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 2-(2-propyl-1,3-benzodiazol-1-yl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}propanamide
• Synonyms: 2-(2-propyl-1H-benzimidazol-1-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -4.02
• Polar Surface Area: 101.38 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 7.7703886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4498377
• LogD (pH = 7.4): 2.8181705
• Log P: 2.8818219
• Molar Refractivity: 120.8865 cm^3
• Polarizability: 43.56367 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7