N-(1-methyl-1H-indazol-3-yl)-2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 499973
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1nc(c2n(ccc2)C)cc1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ccc(n1)c1cccn1C
• InChI: InChI=1S/C18H18N6O/c1-22-10-5-8-16(22)14-9-11-24(20-14)12-17(25)19-18-13-6-3-4-7-15(13)23(2)21-18/h3-11H,12H2,1-2H3,(H,19,21,25)
• InChIKey: RAAFFPSJGXYBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-indazol-3-yl)-2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(1-methylindazol-3-yl)-2-[3-(1-methylpyrrol-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-methyl-1H-indazol-3-yl)-2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.128931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6111653
• LogD (pH = 7.4): 2.6111457
• Log P: 2.6112235
• Molar Refractivity: 119.1651 cm^3
• Polarizability: 38.114132 Å^3
• Polar Surface Area: 69.67 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: 2.57
• LOG S: -3.83
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4