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

• ChemBase ID: 555162
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: n1(c2c(CNC(=O)CCc3nc([nH]n3)N)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(CCc1n[nH]c(n1)N)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C18H18N8O/c19-18-23-15(24-25-18)7-8-16(27)21-10-12-4-3-9-20-17(12)26-11-22-13-5-1-2-6-14(13)26/h1-6,9,11H,7-8,10H2,(H,21,27)(H3,19,23,24,25)
• InChIKey: PJIGEBQLWYQMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454895
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4173944
• LogD (pH = 7.4): 1.5595036
• Log P: 1.5978177
• Molar Refractivity: 112.0031 cm^3
• Polarizability: 38.574524 Å^3
• Polar Surface Area: 127.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.24
• LOG S: -2.95
• Polar Surface Area: 127.4 Å^2
• Rotatable Bonds: 6