N-(1H-1,3-benzodiazol-2-yl)-2-{methyl[(5-phenyl-1H-pyrazol-4-yl)methyl]amino}acetamide

• ChemBase ID: 669932
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(Cc1c([nH]nc1)c1ccccc1)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccccc1)CC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N6O/c1-26(12-15-11-21-25-19(15)14-7-3-2-4-8-14)13-18(27)24-20-22-16-9-5-6-10-17(16)23-20/h2-11H,12-13H2,1H3,(H,21,25)(H2,22,23,24,27)
• InChIKey: TVDAEUVWRWMOQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549158
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3795186
• LogD (pH = 7.4): 2.573907
• Log P: 2.6688464
• Molar Refractivity: 106.0475 cm^3
• Polarizability: 42.126003 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.18
• LOG S: -4.54
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6