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

• ChemBase ID: 586619
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(CC(=O)Nc1nc2c([nH]1)cccc2)CCc1c[nH]nc1
• InChI: InChI=1S/C15H18N6O/c1-21(7-6-11-8-16-17-9-11)10-14(22)20-15-18-12-4-2-3-5-13(12)19-15/h2-5,8-9H,6-7,10H2,1H3,(H,16,17)(H2,18,19,20,22)
• InChIKey: GSFWSDKGHFQEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.555875
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.22941436
• LogD (pH = 7.4): 1.2045993
• Log P: 1.3902812
• Molar Refractivity: 85.7888 cm^3
• Polarizability: 32.903572 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: 1.42
• LOG S: -2.58
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6