N-(1-benzyl-1H-pyrazol-3-yl)-2-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 503525
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(c2n(nc(c2)C)C)cn(nc1)CC(=O)Nc1nn(cc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)c1cc(nn1C)C)Nc1ccn(n1)Cc1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-15-10-18(25(2)23-15)17-11-21-27(13-17)14-20(28)22-19-8-9-26(24-19)12-16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3,(H,22,24,28)
• InChIKey: FZHNHJLUAINQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzyl-1H-pyrazol-3-yl)-2-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(1-benzylpyrazol-3-yl)-2-[4-(2,5-dimethylpyrazol-3-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-benzyl-1H-pyrazol-3-yl)-2-(2,5-dimethyl-1'H,2H-3,4'-bipyrazol-1'-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.186066
• LogD (pH = 7.4): 2.186581
• Log P: 2.1866386
• Molar Refractivity: 141.6614 cm^3
• Polarizability: 41.049725 Å^3
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.74
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 6