N-(1-methyl-1H-indazol-3-yl)-2-[3-(pyridin-4-yl)-1H-indazol-1-yl]acetamide

• ChemBase ID: 417325
• Molecular Formular: C22H18N6O
• Molecular Mass: 382.41792
• Monoisotopic Mass: 382.15420923
• SMILES: n1(nc(c2c1cccc2)c1ccncc1)CC(=O)Nc1nn(c2c1cccc2)C
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1nc(c2c1cccc2)c1ccncc1
• InChI: InChI=1S/C22H18N6O/c1-27-18-8-4-3-7-17(18)22(26-27)24-20(29)14-28-19-9-5-2-6-16(19)21(25-28)15-10-12-23-13-11-15/h2-13H,14H2,1H3,(H,24,26,29)
• InChIKey: FWQPNBFSJLKVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-indazol-3-yl)-2-[3-(pyridin-4-yl)-1H-indazol-1-yl]acetamide
• IUPAC Traditional name: N-(1-methylindazol-3-yl)-2-[3-(pyridin-4-yl)indazol-1-yl]acetamide
• Synonyms: N-(1-methyl-1H-indazol-3-yl)-2-(3-pyridin-4-yl-1H-indazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.128605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1818333
• LogD (pH = 7.4): 3.1887012
• Log P: 3.1888678
• Molar Refractivity: 133.8029 cm^3
• Polarizability: 45.331192 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -5.92
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4