2-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-pyrazol-1-yl]-N-[1-(propan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 494994
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(c2nn(CC(=O)Nc3n(ncc3)C(C)C)cc2)nc2c(n1C)cccc2
• Canonical SMILES: O=C(Nc1ccnn1C(C)C)Cn1ccc(n1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H21N7O/c1-13(2)26-17(8-10-20-26)22-18(27)12-25-11-9-15(23-25)19-21-14-6-4-5-7-16(14)24(19)3/h4-11,13H,12H2,1-3H3,(H,22,27)
• InChIKey: PXFRACBUAJZNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-pyrazol-1-yl]-N-[1-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: N-(2-isopropylpyrazol-3-yl)-2-[3-(1-methyl-1,3-benzodiazol-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-isopropyl-1H-pyrazol-5-yl)-2-[3-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.034156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5140707
• LogD (pH = 7.4): 2.5243464
• Log P: 2.5244799
• Molar Refractivity: 135.1842 cm^3
• Polarizability: 40.219585 Å^3
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.99
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 5