N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase ID: 353365
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)C(=O)c1cccn1C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H20N4O2/c1-19-9-5-8-14(19)15(21)16(22)20(2)10-13-11-6-3-4-7-12(11)17-18-13/h5,8-9H,3-4,6-7,10H2,1-2H3,(H,17,18)
• InChIKey: UAGKSOCGVBYPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-(1-methylpyrrol-2-yl)-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• Synonyms: N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6808232
• LogD (pH = 7.4): 1.6809337
• Log P: 1.6809351
• Molar Refractivity: 84.6958 cm^3
• Polarizability: 31.326298 Å^3
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.79
• LOG S: -2.06
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4