2-(1H-1,3-benzodiazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase ID: 643819
• Molecular Formular: C17H15N5O
• Molecular Mass: 305.3339
• Monoisotopic Mass: 305.12766013
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1cnc2c1cccc2
• InChI: InChI=1S/C17H15N5O/c1-21-14-8-4-2-6-12(14)17(20-21)19-16(23)10-22-11-18-13-7-3-5-9-15(13)22/h2-9,11H,10H2,1H3,(H,19,20,23)
• InChIKey: DRKUUWWSYWNSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-(1-methylindazol-3-yl)acetamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.149715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.161289
• LogD (pH = 7.4): 2.4311743
• Log P: 2.4366608
• Molar Refractivity: 99.7717 cm^3
• Polarizability: 35.22435 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -4.46
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 3