N-(1H-1,3-benzodiazol-2-yl)-2-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}acetamide

• ChemBase ID: 605507
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C16H20N6O/c1-10(7-12-8-11(2)21-22-12)17-9-15(23)20-16-18-13-5-3-4-6-14(13)19-16/h3-6,8,10,17H,7,9H2,1-2H3,(H,21,22)(H2,18,19,20,23)
• InChIKey: YJNCXVSQDYUIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.612197
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.5318581
• LogD (pH = 7.4): 0.1490651
• Log P: 1.0044174
• Molar Refractivity: 89.4923 cm^3
• Polarizability: 34.664135 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.39
• LOG S: -2.66
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 6