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

• ChemBase ID: 535338
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H22N6O/c1-12(2)23-11-18-21-16(23)10-22(3)17(24)9-8-15-19-13-6-4-5-7-14(13)20-15/h4-7,11-12H,8-10H2,1-3H3,(H,19,20)
• InChIKey: TUIACIDSJHEUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32981098
• LogD (pH = 7.4): 0.55961496
• Log P: 0.56361794
• Molar Refractivity: 93.0928 cm^3
• Polarizability: 36.027992 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.46
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6